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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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_xh3-567452fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-567452fd/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCCCAGCUCCUCUUGUACUCCGCGCGCAACUUUUUUCUCGCCCCGCAUAGGCACUGACACGACACU 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: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 3, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 2, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 1, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 41, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 40, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 64 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -336.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206904 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 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: -476.643682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.643682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643682 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.020 local terms energy: -260.791913 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -57.652 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -424.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.122984 (E_RNA) where: Base-Base interactions energy: -179.639 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.087 local terms energy: -244.397092 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (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: -410.019149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.019149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.019149 (E_RNA) where: Base-Base interactions energy: -164.719 where: short stacking energy: -164.538 Base-Backbone interact. energy: 0.620 local terms energy: -245.920105 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -45.704 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -374.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647885 (E_RNA) where: Base-Base interactions energy: -151.323 where: short stacking energy: -149.663 Base-Backbone interact. energy: 0.018 local terms energy: -223.343213 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -32.608 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -352.368372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.368372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.368372 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.133 local terms energy: -182.311512 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (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: -334.535714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535714 (E_RNA) where: Base-Base interactions energy: -6.097 where: short stacking energy: -6.097 Base-Backbone interact. energy: -0.000 local terms energy: -328.438154 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: -71.013 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (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: -334.767264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.767264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767264 (E_RNA) where: Base-Base interactions energy: -6.549 where: short stacking energy: -6.549 Base-Backbone interact. energy: -0.000 local terms energy: -328.218446 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: -71.013 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -334.632219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632219 (E_RNA) where: Base-Base interactions energy: -6.549 where: short stacking energy: -6.549 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -334.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632148 (E_RNA) where: Base-Base interactions energy: -6.549 where: short stacking energy: -6.549 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -334.632078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632078 (E_RNA) where: Base-Base interactions energy: -6.549 where: short stacking energy: -6.549 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: -490.259968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259968 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -217.746 Base-Backbone interact. energy: -0.250 local terms energy: -259.545064 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -477.960998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.960998 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -186.160 Base-Backbone interact. energy: 1.578 local terms energy: -262.910005 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.000000 Total energy: -413.801069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.801069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801069 (E_RNA) where: Base-Base interactions energy: -180.894 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.590 local terms energy: -232.316577 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.050000 Total energy: -429.473579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.473579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473579 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.542 local terms energy: -224.710095 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.100000 Total energy: -333.662089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.662089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.662089 (E_RNA) where: Base-Base interactions energy: -138.165 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.213 local terms energy: -195.284305 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -16.961 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -352.618177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618177 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.913 local terms energy: -177.463055 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -10.421 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -293.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.252694 (E_RNA) where: Base-Base interactions energy: -121.974 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.365 local terms energy: -170.913580 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (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: -315.810942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.810942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.810942 (E_RNA) where: Base-Base interactions energy: -134.675 where: short stacking energy: -74.192 Base-Backbone interact. energy: 0.113 local terms energy: -163.248783 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -3.878 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -265.087434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.087434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087434 (E_RNA) where: Base-Base interactions energy: -98.405 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.468 local terms energy: -166.214370 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -9.508 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -234.485249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.485249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.485249 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -66.838 Base-Backbone interact. energy: 0.205 local terms energy: -138.807538 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 15.100 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 0.900000 Total energy: -550.384691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584691 (E_RNA) where: Base-Base interactions energy: -301.635 where: short stacking energy: -180.501 Base-Backbone interact. energy: -2.587 local terms energy: -244.363581 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -42.740 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -485.290070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.290070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.290070 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -201.959 Base-Backbone interact. energy: -0.269 local terms energy: -238.023717 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -45.256 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -494.482356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482356 (E_RNA) where: Base-Base interactions energy: -260.892 where: short stacking energy: -170.818 Base-Backbone interact. energy: -1.158 local terms energy: -232.432953 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.050000 Total energy: -404.592502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.592502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.592502 (E_RNA) where: Base-Base interactions energy: -191.616 where: short stacking energy: -168.021 Base-Backbone interact. energy: -2.037 local terms energy: -210.939629 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -34.954 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -429.299899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.299899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499899 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -155.394 Base-Backbone interact. energy: -1.103 local terms energy: -202.594661 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -25.406 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -343.545508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.545508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.145508 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.401 local terms energy: -174.189622 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -4.267 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -399.533001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.533001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533001 (E_RNA) where: Base-Base interactions energy: -184.261 where: short stacking energy: -109.006 Base-Backbone interact. energy: 2.057 local terms energy: -181.329366 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -15.793 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -288.877966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.877966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.077966 (E_RNA) where: Base-Base interactions energy: -103.490 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.550 local terms energy: -183.037903 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -5.812 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -239.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.281448 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -67.524 Base-Backbone interact. energy: -2.000 local terms energy: -158.503699 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: 5.565 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -273.244499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.444499 (E_RNA) where: Base-Base interactions energy: -103.150 where: short stacking energy: -63.325 Base-Backbone interact. energy: 4.117 local terms energy: -145.410936 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -0.351 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -562.476536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476536 (E_RNA) where: Base-Base interactions energy: -321.611 where: short stacking energy: -173.481 Base-Backbone interact. energy: -1.029 local terms energy: -239.837469 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -40.974 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -584.004518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604518 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -197.562 Base-Backbone interact. energy: 0.893 local terms energy: -227.069073 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -38.576 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -498.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.533949 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -172.313 Base-Backbone interact. energy: -1.153 local terms energy: -248.433792 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -46.301 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -486.430019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.430019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.630019 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -166.410 Base-Backbone interact. energy: -1.473 local terms energy: -214.836687 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -30.612 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -356.467355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.467355 (E_RNA) where: Base-Base interactions energy: -150.439 where: short stacking energy: -117.288 Base-Backbone interact. energy: 0.954 local terms energy: -206.982333 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -17.133 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -414.677874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477874 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -112.571 Base-Backbone interact. energy: -1.534 local terms energy: -179.590264 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -11.418 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -348.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613476 (E_RNA) where: Base-Base interactions energy: -159.169 where: short stacking energy: -115.305 Base-Backbone interact. energy: 0.622 local terms energy: -190.066723 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: -0.000 (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: -284.994114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.994114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.994114 (E_RNA) where: Base-Base interactions energy: -117.319 where: short stacking energy: -90.048 Base-Backbone interact. energy: 1.199 local terms energy: -168.874037 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.300000 Total energy: -284.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.599468 (E_RNA) where: Base-Base interactions energy: -117.843 where: short stacking energy: -58.340 Base-Backbone interact. energy: -1.921 local terms energy: -148.834914 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: 9.474 Dist. restrs. and SS energy: -16.200 (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: 5 Temperature: 1.350000 Total energy: -304.524626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.524626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.924626 (E_RNA) where: Base-Base interactions energy: -121.885 where: short stacking energy: -62.299 Base-Backbone interact. energy: 0.110 local terms energy: -152.150410 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: -30.600 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -695.248405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.248405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.648405 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -233.777 Base-Backbone interact. energy: -0.717 local terms energy: -251.895130 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -59.766 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -600.887665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887665 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -196.021 Base-Backbone interact. energy: -0.665 local terms energy: -241.332260 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -507.544723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144723 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -180.144 Base-Backbone interact. energy: 0.084 local terms energy: -243.083863 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -43.073 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: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -495.424456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.424456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.824456 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -139.161 Base-Backbone interact. energy: -1.219 local terms energy: -213.967492 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -22.135 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -459.018342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.018342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.018342 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -122.106 Base-Backbone interact. energy: 1.513 local terms energy: -215.755525 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -20.947 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -354.783604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.183604 (E_RNA) where: Base-Base interactions energy: -149.459 where: short stacking energy: -101.364 Base-Backbone interact. energy: -1.237 local terms energy: -182.487851 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -7.136 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -280.647207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.647207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.647207 (E_RNA) where: Base-Base interactions energy: -123.861 where: short stacking energy: -79.399 Base-Backbone interact. energy: 1.699 local terms energy: -158.484936 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -370.415555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.415555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.615555 (E_RNA) where: Base-Base interactions energy: -191.272 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.773 local terms energy: -176.570972 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -12.429 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -325.218147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.218147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618147 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -83.651 Base-Backbone interact. energy: 2.304 local terms energy: -161.467235 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: 3.555 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -230.655086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.655086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.655086 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -58.320 Base-Backbone interact. energy: 1.374 local terms energy: -146.744364 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: 12.774 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -668.657258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.657258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.057258 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -218.357 Base-Backbone interact. energy: -0.492 local terms energy: -261.404527 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -54.302 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -589.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948614 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -198.645 Base-Backbone interact. energy: -1.166 local terms energy: -215.003171 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.000000 Total energy: -507.726703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926703 (E_RNA) where: Base-Base interactions energy: -266.285 where: short stacking energy: -179.031 Base-Backbone interact. energy: -0.844 local terms energy: -229.797793 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -44.074 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -534.828277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.828277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.228277 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.651 local terms energy: -222.669286 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -35.510 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: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -488.957085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757085 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.490 local terms energy: -193.917510 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -29.298 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: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -407.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500995 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.494 local terms energy: -168.486181 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -352.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.586112 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -89.788 Base-Backbone interact. energy: -1.595 local terms energy: -178.686365 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -1.673 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -415.365549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.365549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165549 (E_RNA) where: Base-Base interactions energy: -206.904 where: short stacking energy: -108.146 Base-Backbone interact. energy: 0.884 local terms energy: -175.145006 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: 2.333 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -290.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.846749 (E_RNA) where: Base-Base interactions energy: -125.016 where: short stacking energy: -91.338 Base-Backbone interact. energy: -1.184 local terms energy: -138.646431 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: 4.815 Dist. restrs. and SS energy: -25.200 (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: 7 Temperature: 1.350000 Total energy: -239.359513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.359513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.359513 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -80.715 Base-Backbone interact. energy: 0.066 local terms energy: -132.187120 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -667.437734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.437734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.837734 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -214.190 Base-Backbone interact. energy: -1.092 local terms energy: -249.449695 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -50.518 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -596.825802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825802 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.181 local terms energy: -250.162222 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -47.535 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -572.031322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631322 (E_RNA) where: Base-Base interactions energy: -317.304 where: short stacking energy: -172.681 Base-Backbone interact. energy: -2.071 local terms energy: -229.255778 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -459.308635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.308635 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.245 local terms energy: -220.069209 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -36.459 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -482.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274260 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.576 local terms energy: -198.506535 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -23.158 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -418.389560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.389560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.389560 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.299 local terms energy: -191.602633 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -5.477 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -444.532048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.532048 (E_RNA) where: Base-Base interactions energy: -208.974 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.256 local terms energy: -199.302569 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -11.696 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -323.826005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226005 (E_RNA) where: Base-Base interactions energy: -150.820 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.350 local terms energy: -151.056131 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 3.981 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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -377.326574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.326574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.726574 (E_RNA) where: Base-Base interactions energy: -196.814 where: short stacking energy: -114.470 Base-Backbone interact. energy: -1.781 local terms energy: -157.131472 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -12.143 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -267.546342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.546342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.746342 (E_RNA) where: Base-Base interactions energy: -106.129 where: short stacking energy: -98.095 Base-Backbone interact. energy: 1.177 local terms energy: -160.794380 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -22.949 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -669.039744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.239744 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -216.921 Base-Backbone interact. energy: -0.076 local terms energy: -271.037700 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -66.337 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -595.312813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312813 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -192.252 Base-Backbone interact. energy: -0.476 local terms energy: -254.564919 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -47.334 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -559.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137937 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -178.295 Base-Backbone interact. energy: 0.591 local terms energy: -221.000589 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: -19.800 (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: 9 Temperature: 1.050000 Total energy: -566.733011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.533011 (E_RNA) where: Base-Base interactions energy: -311.522 where: short stacking energy: -162.279 Base-Backbone interact. energy: 0.700 local terms energy: -221.711034 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -26.177 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -448.457002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.457002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.257002 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.479 local terms energy: -210.822761 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -501.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188353 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.309 local terms energy: -211.011128 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -32.981 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -419.393176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.393176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393176 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.084 local terms energy: -180.167876 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -21.255 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -393.298343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.298343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.498343 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -105.873 Base-Backbone interact. energy: 1.760 local terms energy: -174.460774 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: -19.800 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -309.179989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579989 (E_RNA) where: Base-Base interactions energy: -133.438 where: short stacking energy: -89.085 Base-Backbone interact. energy: 0.877 local terms energy: -155.018726 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: 1.824 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -373.888973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.888973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.488973 (E_RNA) where: Base-Base interactions energy: -179.265 where: short stacking energy: -90.799 Base-Backbone interact. energy: -1.641 local terms energy: -160.583105 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: 0.610 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -715.538934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.538934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.538934 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -241.777 Base-Backbone interact. energy: 0.351 local terms energy: -270.069759 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -70.589 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -563.338997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338997 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -195.571 Base-Backbone interact. energy: -3.074 local terms energy: -243.834818 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -595.245854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245854 (E_RNA) where: Base-Base interactions energy: -322.922 where: short stacking energy: -169.175 Base-Backbone interact. energy: -1.839 local terms energy: -234.484748 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -29.046 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -544.108434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308434 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -163.447 Base-Backbone interact. energy: 0.113 local terms energy: -228.131980 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -19.800 (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: 10 Temperature: 1.100000 Total energy: -503.592678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.592678 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -139.497 Base-Backbone interact. energy: 0.506 local terms energy: -213.459729 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -29.307 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -404.874540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.874540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674540 (E_RNA) where: Base-Base interactions energy: -202.713 where: short stacking energy: -135.778 Base-Backbone interact. energy: -1.059 local terms energy: -193.903270 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -20.580 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: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -413.254874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.254874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254874 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.364 local terms energy: -174.094173 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -7.663 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -424.758417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.758417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.958417 (E_RNA) where: Base-Base interactions energy: -203.626 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.547 local terms energy: -191.785940 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -19.799 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -428.555514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.555514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.555514 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -123.075 Base-Backbone interact. energy: 1.585 local terms energy: -182.816050 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -19.029 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -321.531458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.531458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.731458 (E_RNA) where: Base-Base interactions energy: -135.254 where: short stacking energy: -74.944 Base-Backbone interact. energy: 1.379 local terms energy: -167.856965 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: -19.800 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -680.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.290323 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -216.497 Base-Backbone interact. energy: -0.216 local terms energy: -261.103686 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -651.054171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.054171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.054171 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -202.937 Base-Backbone interact. energy: -2.332 local terms energy: -221.063688 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -41.705 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -511.976643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976643 (E_RNA) where: Base-Base interactions energy: -277.364 where: short stacking energy: -180.795 Base-Backbone interact. energy: 0.323 local terms energy: -234.935912 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -39.113 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -573.266322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266322 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.255 local terms energy: -230.868992 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -35.552 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: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.515726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.515726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.515726 (E_RNA) where: Base-Base interactions energy: -271.669 where: short stacking energy: -148.983 Base-Backbone interact. energy: -1.606 local terms energy: -187.240990 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -15.639 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: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -441.160289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.160289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.160289 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -135.690 Base-Backbone interact. energy: -1.155 local terms energy: -158.927233 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -12.268 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -407.207343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407343 (E_RNA) where: Base-Base interactions energy: -215.048 where: short stacking energy: -114.705 Base-Backbone interact. energy: -1.069 local terms energy: -171.290767 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -434.545773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545773 (E_RNA) where: Base-Base interactions energy: -201.696 where: short stacking energy: -124.693 Base-Backbone interact. energy: 0.248 local terms energy: -197.098332 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -28.931 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -424.434009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.434009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.634009 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -100.347 Base-Backbone interact. energy: -1.484 local terms energy: -172.537895 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -8.219 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -298.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.201891 (E_RNA) where: Base-Base interactions energy: -127.337 where: short stacking energy: -80.329 Base-Backbone interact. energy: 0.469 local terms energy: -150.334122 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -0.584 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -683.708593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.108593 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -219.139 Base-Backbone interact. energy: -1.450 local terms energy: -261.223455 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -55.320 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -689.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.207838 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -218.473 Base-Backbone interact. energy: -0.794 local terms energy: -249.941108 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -48.961 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -663.644895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.644895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.644895 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -214.407 Base-Backbone interact. energy: -0.696 local terms energy: -252.067305 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -54.803 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -469.999448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.999448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399448 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -138.303 Base-Backbone interact. energy: -1.816 local terms energy: -196.150320 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: -12.600 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -540.959539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959539 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -154.395 Base-Backbone interact. energy: -1.314 local terms energy: -221.179660 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -27.694 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -435.099796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.499796 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -111.413 Base-Backbone interact. energy: 1.090 local terms energy: -168.264559 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -8.645 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -452.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566650 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -138.183 Base-Backbone interact. energy: -2.199 local terms energy: -200.185948 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -16.717 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.736400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.136400 (E_RNA) where: Base-Base interactions energy: -196.482 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.905 local terms energy: -147.749583 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: 1.803 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -414.452343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.452343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.452343 (E_RNA) where: Base-Base interactions energy: -217.126 where: short stacking energy: -106.960 Base-Backbone interact. energy: 0.286 local terms energy: -161.612420 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -0.358 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -413.231614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631614 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -88.556 Base-Backbone interact. energy: -1.035 local terms energy: -174.003083 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -10.720 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -695.272851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.272851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.872851 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -230.883 Base-Backbone interact. energy: -1.206 local terms energy: -263.883218 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -67.750 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -707.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.342634 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -210.373 Base-Backbone interact. energy: 4.636 local terms energy: -234.698713 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -51.407 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -648.396928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.396928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.396928 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -202.911 Base-Backbone interact. energy: -1.992 local terms energy: -232.185049 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.632 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -579.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566978 (E_RNA) where: Base-Base interactions energy: -329.636 where: short stacking energy: -181.758 Base-Backbone interact. energy: -1.593 local terms energy: -212.338748 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -31.751 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -497.285774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.285774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.885774 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -142.796 Base-Backbone interact. energy: -1.662 local terms energy: -213.487965 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -34.840 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -505.808212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.008212 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -150.943 Base-Backbone interact. energy: -1.558 local terms energy: -231.474822 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -35.318 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -445.228228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.228228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228228 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -124.630 Base-Backbone interact. energy: 0.043 local terms energy: -177.730483 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -18.153 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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -451.558438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958438 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.390 local terms energy: -162.171307 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -4.506 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -539.641797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.041797 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.933 local terms energy: -186.267803 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -381.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519680 (E_RNA) where: Base-Base interactions energy: -180.541 where: short stacking energy: -107.748 Base-Backbone interact. energy: 1.044 local terms energy: -161.022840 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -5.366 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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -752.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.504179 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -225.291 Base-Backbone interact. energy: -0.229 local terms energy: -265.487360 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -59.104 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -664.801795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.801795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.001795 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -219.060 Base-Backbone interact. energy: -1.516 local terms energy: -259.475686 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -55.872 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -659.794225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.794225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594225 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -194.861 Base-Backbone interact. energy: -0.605 local terms energy: -254.725871 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -51.149 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -588.856934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.856934 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -183.375 Base-Backbone interact. energy: -0.426 local terms energy: -227.871210 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -31.272 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -541.505445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305445 (E_RNA) where: Base-Base interactions energy: -300.004 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.588 local terms energy: -197.713254 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -21.797 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -493.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620190 (E_RNA) where: Base-Base interactions energy: -271.701 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.633 local terms energy: -206.286278 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -22.688 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -534.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579807 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -158.453 Base-Backbone interact. energy: 2.513 local terms energy: -185.094807 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -424.167087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.167087 (E_RNA) where: Base-Base interactions energy: -220.158 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.368 local terms energy: -167.640812 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -11.521 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -555.927597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927597 (E_RNA) where: Base-Base interactions energy: -293.485 where: short stacking energy: -124.023 Base-Backbone interact. energy: -1.440 local terms energy: -180.002634 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: -81.000 (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: 14 Temperature: 1.350000 Total energy: -386.474114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074114 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.121 local terms energy: -160.850115 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: 3.716 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: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -740.304196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.304196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.304196 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -211.476 Base-Backbone interact. energy: -0.105 local terms energy: -266.985945 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -52.435 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -716.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.886752 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.077 local terms energy: -257.463444 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -60.023 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -614.856640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256640 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -187.671 Base-Backbone interact. energy: -2.375 local terms energy: -230.088598 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -49.474 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -634.900038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300038 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -182.725 Base-Backbone interact. energy: 2.542 local terms energy: -236.648268 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: -66.600 (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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -574.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859698 (E_RNA) where: Base-Base interactions energy: -298.593 where: short stacking energy: -180.053 Base-Backbone interact. energy: 1.420 local terms energy: -241.686179 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -46.007 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -551.512522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912522 (E_RNA) where: Base-Base interactions energy: -299.006 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.964 local terms energy: -193.942633 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: -57.600 (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: 15 Temperature: 1.200000 Total energy: -430.507924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.507924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.507924 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.502 local terms energy: -183.312364 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -7.818 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -594.952449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352449 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -122.165 Base-Backbone interact. energy: -3.160 local terms energy: -201.149702 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: -84.600 (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: 15 Temperature: 1.300000 Total energy: -415.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.816702 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -113.619 Base-Backbone interact. energy: 1.445 local terms energy: -189.101478 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -12.162 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -493.675449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.875449 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -105.687 Base-Backbone interact. energy: -1.182 local terms energy: -166.883919 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: -64.800 (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: 16 Temperature: 0.900000 Total energy: -768.157328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.157328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.757328 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -242.770 Base-Backbone interact. energy: -0.879 local terms energy: -255.101213 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -53.167 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -717.736670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.736670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.736670 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -225.263 Base-Backbone interact. energy: -0.482 local terms energy: -273.825939 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -68.221 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -680.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716397 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -187.640 Base-Backbone interact. energy: 1.801 local terms energy: -229.540531 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: -72.000 (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: -602.729666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129666 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.074 local terms energy: -232.826313 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -35.032 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -576.317543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117543 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -153.808 Base-Backbone interact. energy: -2.048 local terms energy: -205.927086 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -25.970 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -577.645645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045645 (E_RNA) where: Base-Base interactions energy: -317.058 where: short stacking energy: -157.111 Base-Backbone interact. energy: 0.534 local terms energy: -203.522124 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: -57.600 (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: 16 Temperature: 1.200000 Total energy: -644.796329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.796329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396329 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -171.746 Base-Backbone interact. energy: 0.143 local terms energy: -215.623481 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -422.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.763886 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.484 local terms energy: -182.626681 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: -19.800 (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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -534.100866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.100866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.300866 (E_RNA) where: Base-Base interactions energy: -270.690 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.264 local terms energy: -188.346545 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: -73.800 (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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -375.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.625928 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -95.473 Base-Backbone interact. energy: 0.324 local terms energy: -159.773229 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -3.205 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -811.560452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.560452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.360452 (E_RNA) where: Base-Base interactions energy: -493.962 where: short stacking energy: -263.015 Base-Backbone interact. energy: -0.160 local terms energy: -283.238858 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -66.736 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -679.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.752877 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -216.961 Base-Backbone interact. energy: -0.450 local terms energy: -259.052131 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -56.176 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -693.006827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.006827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006827 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -193.513 Base-Backbone interact. energy: -0.380 local terms energy: -212.661173 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: -81.000 (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: 17 Temperature: 1.050000 Total energy: -607.271152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671152 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -172.971 Base-Backbone interact. energy: -1.392 local terms energy: -229.178451 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -35.883 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -620.177297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777297 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.519 local terms energy: -228.295171 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -41.452 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -682.917434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.917434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517434 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -188.554 Base-Backbone interact. energy: 2.165 local terms energy: -221.033996 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -563.332854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332854 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -121.741 Base-Backbone interact. energy: 0.837 local terms energy: -189.653596 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: -72.000 (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: 17 Temperature: 1.250000 Total energy: -578.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328867 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -136.433 Base-Backbone interact. energy: 1.812 local terms energy: -179.707959 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -399.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.058770 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -105.235 Base-Backbone interact. energy: -1.887 local terms energy: -164.851797 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -9.109 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -389.923235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.723235 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -97.393 Base-Backbone interact. energy: -0.970 local terms energy: -163.637480 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -9.109 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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -807.795920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.795920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.795920 (E_RNA) where: Base-Base interactions energy: -500.727 where: short stacking energy: -247.713 Base-Backbone interact. energy: -1.369 local terms energy: -269.699945 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -63.860 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -719.399687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.399687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.399687 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -241.379 Base-Backbone interact. energy: -0.264 local terms energy: -264.442474 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -55.921 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -725.241708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.241708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.441708 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -209.010 Base-Backbone interact. energy: -0.592 local terms energy: -224.222617 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -595.939376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139376 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -161.045 Base-Backbone interact. energy: 0.112 local terms energy: -220.349205 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -30.549 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -747.216876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.216876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.616876 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -198.782 Base-Backbone interact. energy: 0.145 local terms energy: -246.974846 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: -84.600 (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: 18 Temperature: 1.150000 Total energy: -688.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423616 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -179.604 Base-Backbone interact. energy: 2.591 local terms energy: -214.304172 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: -63.000 (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: 18 Temperature: 1.200000 Total energy: -631.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362365 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -178.641 Base-Backbone interact. energy: 4.190 local terms energy: -199.518318 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: -68.400 (S_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: 18 Temperature: 1.250000 Total energy: -631.699762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699762 (E_RNA) where: Base-Base interactions energy: -335.363 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.683 local terms energy: -222.653130 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: -72.000 (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: 18 Temperature: 1.300000 Total energy: -411.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917981 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -106.097 Base-Backbone interact. energy: 2.693 local terms energy: -175.418402 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -9.423 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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -326.173242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773242 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -86.387 Base-Backbone interact. energy: -1.050 local terms energy: -162.808182 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: -23.400 (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: 19 Temperature: 0.900000 Total energy: -790.125527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.125527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.125527 (E_RNA) where: Base-Base interactions energy: -492.987 where: short stacking energy: -238.110 Base-Backbone interact. energy: 1.009 local terms energy: -262.147793 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -57.726 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -757.759807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.759807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.359807 (E_RNA) where: Base-Base interactions energy: -440.602 where: short stacking energy: -209.115 Base-Backbone interact. energy: -0.161 local terms energy: -230.596983 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -681.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.613285 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -200.021 Base-Backbone interact. energy: 2.699 local terms energy: -251.926646 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -54.514 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -726.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.457332 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -184.548 Base-Backbone interact. energy: -1.341 local terms energy: -240.806213 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -84.600 (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: 19 Temperature: 1.100000 Total energy: -577.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056309 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -182.077 Base-Backbone interact. energy: 1.043 local terms energy: -225.057491 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -40.260 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -674.257759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.257759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.457759 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -188.389 Base-Backbone interact. energy: -1.177 local terms energy: -224.163898 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -64.800 (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: 19 Temperature: 1.200000 Total energy: -606.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524003 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -154.553 Base-Backbone interact. energy: 0.351 local terms energy: -194.421994 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: -72.000 (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: 19 Temperature: 1.250000 Total energy: -584.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322116 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.938 local terms energy: -176.781127 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: -73.800 (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: 19 Temperature: 1.300000 Total energy: -428.398606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398606 (E_RNA) where: Base-Base interactions energy: -195.698 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.253 local terms energy: -195.447469 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -19.803 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: 19 Temperature: 1.350000 Total energy: -372.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.010719 (E_RNA) where: Base-Base interactions energy: -189.400 where: short stacking energy: -78.144 Base-Backbone interact. energy: -1.746 local terms energy: -130.864315 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 1.679 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: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -785.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.346170 (E_RNA) where: Base-Base interactions energy: -480.550 where: short stacking energy: -229.177 Base-Backbone interact. energy: -1.170 local terms energy: -267.625880 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -62.864 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -805.425765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.425765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.025765 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -221.167 Base-Backbone interact. energy: -1.035 local terms energy: -252.513978 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: -86.400 (S_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: 20 Temperature: 1.000000 Total energy: -769.967387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.367387 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -224.984 Base-Backbone interact. energy: -0.194 local terms energy: -260.227980 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: -84.600 (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: 20 Temperature: 1.050000 Total energy: -692.330759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.330759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.330759 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -218.511 Base-Backbone interact. energy: 4.118 local terms energy: -242.097839 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -53.427 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -709.091094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.291094 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -199.201 Base-Backbone interact. energy: 0.350 local terms energy: -237.091108 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -64.800 (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: 20 Temperature: 1.150000 Total energy: -544.800748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000748 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -167.836 Base-Backbone interact. energy: 0.442 local terms energy: -222.785229 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -38.822 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -637.775428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.775428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775428 (E_RNA) where: Base-Base interactions energy: -364.473 where: short stacking energy: -165.596 Base-Backbone interact. energy: -1.266 local terms energy: -200.035867 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: -72.000 (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: 20 Temperature: 1.250000 Total energy: -595.717007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717007 (E_RNA) where: Base-Base interactions energy: -333.141 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.970 local terms energy: -189.606913 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: -72.000 (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: 20 Temperature: 1.300000 Total energy: -524.364615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.164615 (E_RNA) where: Base-Base interactions energy: -286.060 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.443 local terms energy: -185.661173 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: -52.200 (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: 20 Temperature: 1.350000 Total energy: -410.381417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.381417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381417 (E_RNA) where: Base-Base interactions energy: -197.736 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.594 local terms energy: -176.051415 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -12.031 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -800.064475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.064475 (E_RNA) where: Base-Base interactions energy: -507.206 where: short stacking energy: -244.228 Base-Backbone interact. energy: -2.831 local terms energy: -254.026860 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -50.732 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -794.181756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.781756 (E_RNA) where: Base-Base interactions energy: -464.919 where: short stacking energy: -208.128 Base-Backbone interact. energy: -1.087 local terms energy: -241.775556 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -86.400 (S_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: 21 Temperature: 1.000000 Total energy: -807.299890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.299890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.699890 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -226.876 Base-Backbone interact. energy: -1.637 local terms energy: -256.516911 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: -84.600 (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: 21 Temperature: 1.050000 Total energy: -736.583194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.583194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.983194 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.802 local terms energy: -230.748383 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: -75.600 (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: 21 Temperature: 1.100000 Total energy: -629.781830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.781830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781830 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -168.695 Base-Backbone interact. energy: 0.084 local terms energy: -212.321193 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -42.048 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -641.429708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.429708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029708 (E_RNA) where: Base-Base interactions energy: -357.457 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.569 local terms energy: -215.003853 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: -68.400 (S_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: 21 Temperature: 1.200000 Total energy: -500.838195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.838195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838195 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -155.523 Base-Backbone interact. energy: -1.083 local terms energy: -171.375418 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.250000 Total energy: -638.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253736 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -145.770 Base-Backbone interact. energy: -1.580 local terms energy: -178.813656 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: -79.200 (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: 21 Temperature: 1.300000 Total energy: -622.465666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.465666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665666 (E_RNA) where: Base-Base interactions energy: -355.714 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.615 local terms energy: -210.336910 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -405.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351783 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.593 local terms energy: -162.310547 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -17.547 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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -789.491719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.491719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.491719 (E_RNA) where: Base-Base interactions energy: -490.220 where: short stacking energy: -254.655 Base-Backbone interact. energy: -0.696 local terms energy: -262.575467 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -56.588 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -848.585003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.585003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.985003 (E_RNA) where: Base-Base interactions energy: -509.326 where: short stacking energy: -230.623 Base-Backbone interact. energy: 0.088 local terms energy: -254.746534 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -827.661812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.661812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.261812 (E_RNA) where: Base-Base interactions energy: -480.318 where: short stacking energy: -231.974 Base-Backbone interact. energy: -0.789 local terms energy: -260.154798 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: -86.400 (S_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: 22 Temperature: 1.050000 Total energy: -792.259505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.659505 (E_RNA) where: Base-Base interactions energy: -468.287 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.752 local terms energy: -247.620729 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: -75.600 (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: 22 Temperature: 1.100000 Total energy: -683.761092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.761092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961092 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.276 local terms energy: -227.903791 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: -73.800 (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: 22 Temperature: 1.150000 Total energy: -616.895932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895932 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -172.512 Base-Backbone interact. energy: 0.036 local terms energy: -225.142693 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -43.449 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -643.142625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.142625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542625 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -161.943 Base-Backbone interact. energy: -2.449 local terms energy: -187.544018 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: -84.600 (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: 22 Temperature: 1.250000 Total energy: -372.790501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790501 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.970 local terms energy: -177.262679 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -15.099 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -607.333486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533486 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.613 local terms energy: -197.947118 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -405.996175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.996175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996175 (E_RNA) where: Base-Base interactions energy: -193.579 where: short stacking energy: -109.866 Base-Backbone interact. energy: -1.062 local terms energy: -175.355267 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -16.561 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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -798.064928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.064928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.064928 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -244.744 Base-Backbone interact. energy: -1.223 local terms energy: -263.727027 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -58.224 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -847.787856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.787856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.387856 (E_RNA) where: Base-Base interactions energy: -511.348 where: short stacking energy: -225.583 Base-Backbone interact. energy: 0.159 local terms energy: -250.198931 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: -86.400 (S_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: 23 Temperature: 1.000000 Total energy: -805.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.297736 (E_RNA) where: Base-Base interactions energy: -460.820 where: short stacking energy: -227.158 Base-Backbone interact. energy: -0.685 local terms energy: -259.792438 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: -84.600 (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: 23 Temperature: 1.050000 Total energy: -793.879892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.879892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.079892 (E_RNA) where: Base-Base interactions energy: -478.685 where: short stacking energy: -224.035 Base-Backbone interact. energy: -0.790 local terms energy: -240.605568 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: -73.800 (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: 23 Temperature: 1.100000 Total energy: -727.072095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.072095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.872095 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -199.529 Base-Backbone interact. energy: -0.888 local terms energy: -231.193910 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -675.709872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.709872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909872 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -180.421 Base-Backbone interact. energy: 1.490 local terms energy: -218.403655 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: -82.800 (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: 23 Temperature: 1.200000 Total energy: -577.395048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395048 (E_RNA) where: Base-Base interactions energy: -324.527 where: short stacking energy: -167.897 Base-Backbone interact. energy: 4.171 local terms energy: -221.038747 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -42.002 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -652.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519609 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -173.947 Base-Backbone interact. energy: 0.499 local terms energy: -205.580625 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -37.455 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -296.692458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.692458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.692458 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -95.148 Base-Backbone interact. energy: 0.620 local terms energy: -144.109661 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -0.710 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -375.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.990949 (E_RNA) where: Base-Base interactions energy: -173.588 where: short stacking energy: -90.310 Base-Backbone interact. energy: 0.498 local terms energy: -167.901153 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -5.084 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -881.174290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.174290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.774290 (E_RNA) where: Base-Base interactions energy: -512.597 where: short stacking energy: -229.385 Base-Backbone interact. energy: -1.335 local terms energy: -280.842578 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -86.400 (S_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: 24 Temperature: 0.950000 Total energy: -775.458146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.458146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.458146 (E_RNA) where: Base-Base interactions energy: -471.278 where: short stacking energy: -233.882 Base-Backbone interact. energy: 0.442 local terms energy: -268.622804 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -51.151 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -806.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.704490 (E_RNA) where: Base-Base interactions energy: -461.679 where: short stacking energy: -213.710 Base-Backbone interact. energy: -1.055 local terms energy: -258.971261 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -84.600 (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: 24 Temperature: 1.050000 Total energy: -814.481274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.481274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.681274 (E_RNA) where: Base-Base interactions energy: -483.893 where: short stacking energy: -228.413 Base-Backbone interact. energy: -0.576 local terms energy: -256.213133 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -700.013643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.013643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.613643 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.346 local terms energy: -218.227604 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -664.919711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.919711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919711 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -170.199 Base-Backbone interact. energy: -1.387 local terms energy: -221.928794 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: -72.000 (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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -653.438596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.438596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038596 (E_RNA) where: Base-Base interactions energy: -391.454 where: short stacking energy: -179.200 Base-Backbone interact. energy: 0.838 local terms energy: -212.422632 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -38.626 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -431.594149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394149 (E_RNA) where: Base-Base interactions energy: -211.017 where: short stacking energy: -116.712 Base-Backbone interact. energy: -1.996 local terms energy: -184.380439 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -10.301 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917431 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.456 local terms energy: -174.567622 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -12.498 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -252.139754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.139754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.139754 (E_RNA) where: Base-Base interactions energy: -93.179 where: short stacking energy: -68.351 Base-Backbone interact. energy: 0.539 local terms energy: -159.499775 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: 2.839 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -900.768341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.768341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.368341 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -257.083 Base-Backbone interact. energy: -0.735 local terms energy: -265.530167 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -86.400 (S_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: -864.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.916366 (E_RNA) where: Base-Base interactions energy: -518.410 where: short stacking energy: -252.857 Base-Backbone interact. energy: -1.213 local terms energy: -258.293196 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -739.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.428970 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -220.808 Base-Backbone interact. energy: -1.191 local terms energy: -259.194042 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -57.232 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -795.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.425640 (E_RNA) where: Base-Base interactions energy: -456.218 where: short stacking energy: -218.592 Base-Backbone interact. energy: -0.739 local terms energy: -261.468924 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: -77.400 (S_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: 25 Temperature: 1.100000 Total energy: -718.254590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.254590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.854590 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -191.857 Base-Backbone interact. energy: 1.594 local terms energy: -246.405843 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -673.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.220939 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -171.032 Base-Backbone interact. energy: -1.072 local terms energy: -238.042684 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -48.254 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -658.400223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.400223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200223 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -180.631 Base-Backbone interact. energy: -0.984 local terms energy: -214.834405 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -446.833485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.833485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433485 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -132.582 Base-Backbone interact. energy: -1.133 local terms energy: -195.854462 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -25.234 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -402.383743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.383743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.183743 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.413 local terms energy: -166.671858 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -6.238 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -253.028051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.028051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.028051 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.687 local terms energy: -162.155191 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -7.896 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -901.297401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.297401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.697401 (E_RNA) where: Base-Base interactions energy: -545.366 where: short stacking energy: -251.071 Base-Backbone interact. energy: 0.173 local terms energy: -271.504675 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: -84.600 (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: 26 Temperature: 0.950000 Total energy: -849.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.103826 (E_RNA) where: Base-Base interactions energy: -497.528 where: short stacking energy: -237.654 Base-Backbone interact. energy: -1.893 local terms energy: -265.682918 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -84.600 (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: 26 Temperature: 1.000000 Total energy: -803.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.051031 (E_RNA) where: Base-Base interactions energy: -466.768 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.585 local terms energy: -258.697629 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -724.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.693304 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -227.486 Base-Backbone interact. energy: -0.135 local terms energy: -252.938427 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -53.639 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -681.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.338674 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -201.811 Base-Backbone interact. energy: -0.452 local terms energy: -232.460261 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -691.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664466 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -174.015 Base-Backbone interact. energy: 0.837 local terms energy: -217.315687 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: -84.600 (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: 26 Temperature: 1.200000 Total energy: -653.536969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.536969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536969 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.797 local terms energy: -201.794268 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -422.268159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268159 (E_RNA) where: Base-Base interactions energy: -202.925 where: short stacking energy: -108.791 Base-Backbone interact. energy: 0.815 local terms energy: -184.157356 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -16.116 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -435.504739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504739 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -120.603 Base-Backbone interact. energy: -1.327 local terms energy: -172.340192 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.583 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -266.591099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.591099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.191099 (E_RNA) where: Base-Base interactions energy: -107.390 where: short stacking energy: -76.311 Base-Backbone interact. energy: 1.549 local terms energy: -146.350058 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -5.318 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -897.309907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.309907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.309907 (E_RNA) where: Base-Base interactions energy: -548.918 where: short stacking energy: -257.322 Base-Backbone interact. energy: -0.843 local terms energy: -266.549615 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: -81.000 (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: 27 Temperature: 0.950000 Total energy: -851.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.390274 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -237.063 Base-Backbone interact. energy: 0.686 local terms energy: -255.192316 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -834.828822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.828822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.028822 (E_RNA) where: Base-Base interactions energy: -500.089 where: short stacking energy: -235.060 Base-Backbone interact. energy: -0.678 local terms energy: -260.261859 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: -73.800 (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: 27 Temperature: 1.050000 Total energy: -728.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.805953 (E_RNA) where: Base-Base interactions energy: -462.287 where: short stacking energy: -223.648 Base-Backbone interact. energy: -1.266 local terms energy: -229.252939 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -55.644 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -673.102071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.102071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.102071 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -178.995 Base-Backbone interact. energy: 1.703 local terms energy: -226.278271 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -54.000 (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: 27 Temperature: 1.150000 Total energy: -676.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617647 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -171.917 Base-Backbone interact. energy: -1.427 local terms energy: -219.268523 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: -82.800 (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: 27 Temperature: 1.200000 Total energy: -650.847560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.847560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847560 (E_RNA) where: Base-Base interactions energy: -378.090 where: short stacking energy: -168.608 Base-Backbone interact. energy: -1.200 local terms energy: -199.556635 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: -72.000 (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: 27 Temperature: 1.250000 Total energy: -579.375676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.975676 (E_RNA) where: Base-Base interactions energy: -321.554 where: short stacking energy: -149.109 Base-Backbone interact. energy: 0.459 local terms energy: -171.880894 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -427.407239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.407239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.407239 (E_RNA) where: Base-Base interactions energy: -210.294 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.003 local terms energy: -181.109999 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -14.478 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -295.834028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.834028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.434028 (E_RNA) where: Base-Base interactions energy: -128.617 where: short stacking energy: -72.451 Base-Backbone interact. energy: 1.328 local terms energy: -154.144696 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: 7.822 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -874.468333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.468333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.668333 (E_RNA) where: Base-Base interactions energy: -515.330 where: short stacking energy: -245.794 Base-Backbone interact. energy: -0.303 local terms energy: -276.034889 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -885.240966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.240966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840966 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -238.025 Base-Backbone interact. energy: -0.112 local terms energy: -267.329127 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -817.468879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.468879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.468879 (E_RNA) where: Base-Base interactions energy: -485.040 where: short stacking energy: -214.116 Base-Backbone interact. energy: 0.105 local terms energy: -251.533451 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: -81.000 (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: 28 Temperature: 1.050000 Total energy: -755.938481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.938481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.938481 (E_RNA) where: Base-Base interactions energy: -480.404 where: short stacking energy: -221.706 Base-Backbone interact. energy: -0.306 local terms energy: -239.228724 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -61.701 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -715.929711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.929711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.129711 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -199.296 Base-Backbone interact. energy: -1.091 local terms energy: -229.359011 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -82.800 (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: 28 Temperature: 1.150000 Total energy: -660.576865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.576865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376865 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.890 local terms energy: -240.250169 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: -52.200 (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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -636.377025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.377025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377025 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -154.834 Base-Backbone interact. energy: 1.458 local terms energy: -210.181848 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: -72.000 (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: 28 Temperature: 1.250000 Total energy: -624.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486612 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -154.423 Base-Backbone interact. energy: -2.020 local terms energy: -204.940025 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: -73.800 (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: 28 Temperature: 1.300000 Total energy: -417.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226319 (E_RNA) where: Base-Base interactions energy: -197.460 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.924 local terms energy: -182.842523 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -5.229 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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -307.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.085877 (E_RNA) where: Base-Base interactions energy: -118.689 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.677 local terms energy: -153.719972 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -0.613 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -878.011026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.011026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.411026 (E_RNA) where: Base-Base interactions energy: -522.901 where: short stacking energy: -238.491 Base-Backbone interact. energy: -1.206 local terms energy: -269.303921 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -900.222205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.222205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.222205 (E_RNA) where: Base-Base interactions energy: -549.028 where: short stacking energy: -227.506 Base-Backbone interact. energy: -0.798 local terms energy: -269.396423 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: -81.000 (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: 29 Temperature: 1.000000 Total energy: -827.360582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.360582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.360582 (E_RNA) where: Base-Base interactions energy: -489.466 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.750 local terms energy: -265.144291 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: -72.000 (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: 29 Temperature: 1.050000 Total energy: -748.817505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.817505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.817505 (E_RNA) where: Base-Base interactions energy: -455.416 where: short stacking energy: -228.686 Base-Backbone interact. energy: -0.394 local terms energy: -257.007454 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -63.576 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -755.797491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.797491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.397491 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.203 local terms energy: -229.683642 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -684.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575228 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -161.087 Base-Backbone interact. energy: -1.072 local terms energy: -221.678952 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: -84.600 (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: 29 Temperature: 1.200000 Total energy: -662.449876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.449876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049876 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.663 local terms energy: -216.139605 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -42.065 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -627.375781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.375781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375781 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.903 local terms energy: -197.219891 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: -72.000 (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: 29 Temperature: 1.300000 Total energy: -409.550134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.550134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550134 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -118.604 Base-Backbone interact. energy: -2.023 local terms energy: -172.791288 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -12.744 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -326.096192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896192 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -79.348 Base-Backbone interact. energy: -1.297 local terms energy: -142.893422 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: 4.126 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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -906.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.619144 (E_RNA) where: Base-Base interactions energy: -543.009 where: short stacking energy: -241.321 Base-Backbone interact. energy: -0.823 local terms energy: -277.787152 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: -84.600 (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: 30 Temperature: 0.950000 Total energy: -858.680504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.680504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.280504 (E_RNA) where: Base-Base interactions energy: -511.289 where: short stacking energy: -237.842 Base-Backbone interact. energy: -0.685 local terms energy: -260.306510 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -828.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.981856 (E_RNA) where: Base-Base interactions energy: -491.499 where: short stacking energy: -242.980 Base-Backbone interact. energy: 0.985 local terms energy: -262.467193 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: -75.600 (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: 30 Temperature: 1.050000 Total energy: -727.378182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.378182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.378182 (E_RNA) where: Base-Base interactions energy: -465.291 where: short stacking energy: -212.234 Base-Backbone interact. energy: -1.641 local terms energy: -224.445752 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -52.006 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -724.822454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.822454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.022454 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -192.226 Base-Backbone interact. energy: 1.949 local terms energy: -238.524776 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -728.785372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.385372 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -198.256 Base-Backbone interact. energy: -1.401 local terms energy: -238.329269 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -653.788552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.788552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788552 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.469 local terms energy: -202.920926 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: -72.000 (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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -655.987758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.987758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587758 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -177.725 Base-Backbone interact. energy: 2.193 local terms energy: -213.802515 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -40.223 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -408.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790149 (E_RNA) where: Base-Base interactions energy: -207.919 where: short stacking energy: -104.165 Base-Backbone interact. energy: 2.056 local terms energy: -166.926293 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -9.704 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -359.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094267 (E_RNA) where: Base-Base interactions energy: -164.618 where: short stacking energy: -77.229 Base-Backbone interact. energy: 3.751 local terms energy: -162.226771 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -13.322 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -917.306315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.306315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.906315 (E_RNA) where: Base-Base interactions energy: -532.653 where: short stacking energy: -239.486 Base-Backbone interact. energy: -1.073 local terms energy: -297.180547 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -86.400 (S_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: -853.054962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.654962 (E_RNA) where: Base-Base interactions energy: -498.198 where: short stacking energy: -228.405 Base-Backbone interact. energy: -0.695 local terms energy: -267.761652 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -836.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.749842 (E_RNA) where: Base-Base interactions energy: -492.359 where: short stacking energy: -223.775 Base-Backbone interact. energy: -1.002 local terms energy: -262.388249 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: -81.000 (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: 31 Temperature: 1.050000 Total energy: -731.681077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.681077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.281077 (E_RNA) where: Base-Base interactions energy: -461.140 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.258 local terms energy: -237.882423 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -49.405 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -768.236730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.236730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.236730 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -240.108 Base-Backbone interact. energy: 0.158 local terms energy: -245.675009 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: -81.000 (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: 31 Temperature: 1.150000 Total energy: -722.729677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.729677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.329677 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -200.527 Base-Backbone interact. energy: 3.548 local terms energy: -211.110114 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -622.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527310 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.826 local terms energy: -206.556515 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: -73.800 (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: 31 Temperature: 1.250000 Total energy: -592.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.994355 (E_RNA) where: Base-Base interactions energy: -353.605 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.505 local terms energy: -185.883799 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -402.510292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.310292 (E_RNA) where: Base-Base interactions energy: -190.403 where: short stacking energy: -99.529 Base-Backbone interact. energy: 2.747 local terms energy: -180.653774 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: 0.180 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -406.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203230 (E_RNA) where: Base-Base interactions energy: -179.357 where: short stacking energy: -93.507 Base-Backbone interact. energy: -1.798 local terms energy: -178.047836 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: -46.800 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -909.368201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.368201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.968201 (E_RNA) where: Base-Base interactions energy: -550.193 where: short stacking energy: -257.799 Base-Backbone interact. energy: -0.438 local terms energy: -272.337361 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: -86.400 (S_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: -830.695851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.695851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.095851 (E_RNA) where: Base-Base interactions energy: -476.008 where: short stacking energy: -235.415 Base-Backbone interact. energy: -1.188 local terms energy: -268.900754 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: -84.600 (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: 32 Temperature: 1.000000 Total energy: -849.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801853 (E_RNA) where: Base-Base interactions energy: -500.541 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.700 local terms energy: -277.561495 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -724.669057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.669057 (E_RNA) where: Base-Base interactions energy: -453.569 where: short stacking energy: -214.932 Base-Backbone interact. energy: -0.850 local terms energy: -234.249831 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -52.589 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -760.464508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.464508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.864508 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -209.661 Base-Backbone interact. energy: 0.629 local terms energy: -241.288523 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -702.205580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.205580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805580 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -180.902 Base-Backbone interact. energy: -1.611 local terms energy: -218.502336 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: -86.400 (S_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: 32 Temperature: 1.200000 Total energy: -646.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079037 (E_RNA) where: Base-Base interactions energy: -363.386 where: short stacking energy: -192.298 Base-Backbone interact. energy: -1.265 local terms energy: -235.427627 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: -46.800 (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: 32 Temperature: 1.250000 Total energy: -582.293700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893700 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -146.228 Base-Backbone interact. energy: -1.473 local terms energy: -178.083112 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. 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: -437.120233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.120233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.720233 (E_RNA) where: Base-Base interactions energy: -213.834 where: short stacking energy: -128.514 Base-Backbone interact. energy: 0.828 local terms energy: -173.713668 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -18.106 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -384.905974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.905974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305974 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -86.318 Base-Backbone interact. energy: -0.918 local terms energy: -140.938982 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: 3.921 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -923.805623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.805623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.005623 (E_RNA) where: Base-Base interactions energy: -560.474 where: short stacking energy: -267.806 Base-Backbone interact. energy: -1.197 local terms energy: -279.334417 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -82.800 (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: 33 Temperature: 0.950000 Total energy: -842.499945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.499945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.699945 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -230.119 Base-Backbone interact. energy: -0.403 local terms energy: -265.394437 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: -82.800 (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: 33 Temperature: 1.000000 Total energy: -829.963420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.963420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.763420 (E_RNA) where: Base-Base interactions energy: -487.876 where: short stacking energy: -217.555 Base-Backbone interact. energy: 1.199 local terms energy: -264.086153 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -795.049890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.049890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.649890 (E_RNA) where: Base-Base interactions energy: -469.165 where: short stacking energy: -217.939 Base-Backbone interact. energy: -1.386 local terms energy: -238.098925 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: -86.400 (S_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: 33 Temperature: 1.100000 Total energy: -732.727356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.727356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.527356 (E_RNA) where: Base-Base interactions energy: -451.795 where: short stacking energy: -203.453 Base-Backbone interact. energy: 1.061 local terms energy: -247.793110 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -61.670 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -713.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807442 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -193.021 Base-Backbone interact. energy: -0.607 local terms energy: -215.035107 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: -86.400 (S_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: 33 Temperature: 1.200000 Total energy: -594.258506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058506 (E_RNA) where: Base-Base interactions energy: -344.472 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.666 local terms energy: -196.920701 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: -52.200 (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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -579.315019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.315019 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.555 local terms energy: -159.489042 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: -72.000 (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: 33 Temperature: 1.300000 Total energy: -447.729673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.329673 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -128.281 Base-Backbone interact. energy: 1.753 local terms energy: -175.144492 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -9.409 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -402.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028791 (E_RNA) where: Base-Base interactions energy: -205.568 where: short stacking energy: -112.282 Base-Backbone interact. energy: 5.505 local terms energy: -160.965795 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -5.174 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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -911.411152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.411152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.811152 (E_RNA) where: Base-Base interactions energy: -537.116 where: short stacking energy: -254.149 Base-Backbone interact. energy: -0.384 local terms energy: -289.311114 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: -84.600 (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: 34 Temperature: 0.950000 Total energy: -843.098062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.098062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.698062 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.501 local terms energy: -262.782350 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -853.541344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.541344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.541344 (E_RNA) where: Base-Base interactions energy: -511.851 where: short stacking energy: -251.419 Base-Backbone interact. energy: 0.520 local terms energy: -261.210660 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: -81.000 (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: 34 Temperature: 1.050000 Total energy: -814.112659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.112659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.712659 (E_RNA) where: Base-Base interactions energy: -477.535 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.534 local terms energy: -249.643031 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: -86.400 (S_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: 34 Temperature: 1.100000 Total energy: -755.235441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.235441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.835441 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -206.602 Base-Backbone interact. energy: -0.543 local terms energy: -255.137358 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -711.170829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.170829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.170829 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -184.266 Base-Backbone interact. energy: 2.407 local terms energy: -233.233218 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -51.614 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -597.366352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166352 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.745 local terms energy: -228.866332 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: -52.200 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -566.474654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.474654 (E_RNA) where: Base-Base interactions energy: -307.552 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.999 local terms energy: -185.923249 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: -72.000 (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: 34 Temperature: 1.300000 Total energy: -437.571136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.571136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.971136 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -108.742 Base-Backbone interact. energy: -1.228 local terms energy: -193.800256 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -20.455 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -379.685822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.485822 (E_RNA) where: Base-Base interactions energy: -178.144 where: short stacking energy: -96.972 Base-Backbone interact. energy: -1.021 local terms energy: -166.321055 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -2.302 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -901.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.289207 (E_RNA) where: Base-Base interactions energy: -539.160 where: short stacking energy: -238.054 Base-Backbone interact. energy: -1.074 local terms energy: -275.054701 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -875.898205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.898205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.698205 (E_RNA) where: Base-Base interactions energy: -532.433 where: short stacking energy: -248.577 Base-Backbone interact. energy: 0.370 local terms energy: -264.635475 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -814.085523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.085523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.485523 (E_RNA) where: Base-Base interactions energy: -472.679 where: short stacking energy: -216.000 Base-Backbone interact. energy: 1.548 local terms energy: -258.354915 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -84.600 (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: 35 Temperature: 1.050000 Total energy: -834.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.211449 (E_RNA) where: Base-Base interactions energy: -491.067 where: short stacking energy: -216.788 Base-Backbone interact. energy: -0.891 local terms energy: -258.253225 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -758.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732373 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -219.520 Base-Backbone interact. energy: -0.445 local terms energy: -231.326569 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -86.400 (S_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: 35 Temperature: 1.150000 Total energy: -705.834464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.834464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.834464 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -171.696 Base-Backbone interact. energy: -3.492 local terms energy: -239.541634 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -48.432 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: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -601.720631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320631 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.775 local terms energy: -211.860170 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -29.558 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -590.308169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.908169 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -139.366 Base-Backbone interact. energy: -1.544 local terms energy: -207.157342 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -448.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795731 (E_RNA) where: Base-Base interactions energy: -219.237 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.574 local terms energy: -179.984222 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -22.395 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -382.144775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.144775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.144775 (E_RNA) where: Base-Base interactions energy: -181.902 where: short stacking energy: -99.721 Base-Backbone interact. energy: -1.348 local terms energy: -162.895203 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -3.287 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -913.783292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.783292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.383292 (E_RNA) where: Base-Base interactions energy: -552.301 where: short stacking energy: -239.508 Base-Backbone interact. energy: -0.612 local terms energy: -274.471084 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -866.868598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.868598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.268598 (E_RNA) where: Base-Base interactions energy: -503.802 where: short stacking energy: -248.270 Base-Backbone interact. energy: -2.136 local terms energy: -285.329973 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: -75.600 (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: 36 Temperature: 1.000000 Total energy: -832.219865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.219865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.619865 (E_RNA) where: Base-Base interactions energy: -496.047 where: short stacking energy: -213.872 Base-Backbone interact. energy: -0.517 local terms energy: -251.055741 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: -84.600 (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: 36 Temperature: 1.050000 Total energy: -765.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.033746 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -201.214 Base-Backbone interact. energy: 0.616 local terms energy: -245.045859 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: -86.400 (S_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: 36 Temperature: 1.100000 Total energy: -766.415845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.015845 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -195.897 Base-Backbone interact. energy: 1.099 local terms energy: -249.993151 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: -86.400 (S_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: 36 Temperature: 1.150000 Total energy: -662.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726134 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -180.991 Base-Backbone interact. energy: 0.401 local terms energy: -222.531523 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -41.935 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -627.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056398 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -161.765 Base-Backbone interact. energy: 1.233 local terms energy: -198.974504 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: -68.400 (S_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: 36 Temperature: 1.250000 Total energy: -581.342308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942308 (E_RNA) where: Base-Base interactions energy: -332.496 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.632 local terms energy: -197.813981 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -40.925 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -449.194947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.194947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794947 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -115.364 Base-Backbone interact. energy: 1.163 local terms energy: -192.794867 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -22.937 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -365.942003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942003 (E_RNA) where: Base-Base interactions energy: -166.819 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.422 local terms energy: -162.700859 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -5.260 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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -911.344459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.344459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.944459 (E_RNA) where: Base-Base interactions energy: -548.884 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.172 local terms energy: -284.887785 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -847.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.411920 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -237.720 Base-Backbone interact. energy: -1.039 local terms energy: -271.395255 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: -77.400 (S_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: 37 Temperature: 1.000000 Total energy: -839.862828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.862828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462828 (E_RNA) where: Base-Base interactions energy: -491.717 where: short stacking energy: -222.521 Base-Backbone interact. energy: -1.427 local terms energy: -260.319608 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: -86.400 (S_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: 37 Temperature: 1.050000 Total energy: -788.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.106526 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -217.565 Base-Backbone interact. energy: 0.504 local terms energy: -253.005856 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: -86.400 (S_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: 37 Temperature: 1.100000 Total energy: -771.743520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.743520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.143520 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -198.016 Base-Backbone interact. energy: -0.745 local terms energy: -253.960460 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: -84.600 (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: 37 Temperature: 1.150000 Total energy: -626.222013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.222013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022013 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -152.027 Base-Backbone interact. energy: -1.478 local terms energy: -222.309322 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -571.548426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548426 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -159.964 Base-Backbone interact. energy: -1.018 local terms energy: -205.684410 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -42.825 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -550.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245640 (E_RNA) where: Base-Base interactions energy: -317.977 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.509 local terms energy: -177.759436 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -54.000 (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: 37 Temperature: 1.300000 Total energy: -437.361026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.161026 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -82.751 Base-Backbone interact. energy: 0.723 local terms energy: -172.179200 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -380.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.897795 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.656 local terms energy: -166.008672 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -10.318 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -943.897442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.897442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.097442 (E_RNA) where: Base-Base interactions energy: -576.864 where: short stacking energy: -267.618 Base-Backbone interact. energy: -0.257 local terms energy: -283.976024 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: -82.800 (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: 38 Temperature: 0.950000 Total energy: -886.596161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.596161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.596161 (E_RNA) where: Base-Base interactions energy: -529.504 where: short stacking energy: -254.649 Base-Backbone interact. energy: 0.232 local terms energy: -276.324436 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -848.366277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.366277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.966277 (E_RNA) where: Base-Base interactions energy: -500.963 where: short stacking energy: -248.534 Base-Backbone interact. energy: 1.278 local terms energy: -262.281493 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -86.400 (S_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: 38 Temperature: 1.050000 Total energy: -793.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.233150 (E_RNA) where: Base-Base interactions energy: -462.100 where: short stacking energy: -234.963 Base-Backbone interact. energy: -0.463 local terms energy: -244.670832 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -86.400 (S_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: 38 Temperature: 1.100000 Total energy: -743.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.646182 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.581 local terms energy: -250.933608 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -620.705087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.705087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905087 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.908 local terms energy: -207.781257 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: -73.800 (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: 38 Temperature: 1.200000 Total energy: -559.344811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344811 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -140.499 Base-Backbone interact. energy: 4.499 local terms energy: -206.746088 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -29.345 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -563.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778318 (E_RNA) where: Base-Base interactions energy: -338.618 where: short stacking energy: -162.850 Base-Backbone interact. energy: 0.347 local terms energy: -178.506691 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: -46.800 (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: 38 Temperature: 1.300000 Total energy: -419.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883285 (E_RNA) where: Base-Base interactions energy: -201.888 where: short stacking energy: -84.423 Base-Backbone interact. energy: 1.781 local terms energy: -183.776996 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: 2.594 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -421.975396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775396 (E_RNA) where: Base-Base interactions energy: -220.810 where: short stacking energy: -100.357 Base-Backbone interact. energy: 0.810 local terms energy: -140.775326 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: -61.200 (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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -914.894467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.894467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.094467 (E_RNA) where: Base-Base interactions energy: -546.430 where: short stacking energy: -269.477 Base-Backbone interact. energy: -0.824 local terms energy: -284.840967 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: -82.800 (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: 39 Temperature: 0.950000 Total energy: -876.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.003607 (E_RNA) where: Base-Base interactions energy: -528.207 where: short stacking energy: -239.350 Base-Backbone interact. energy: -0.608 local terms energy: -261.188366 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -824.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.084455 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -216.200 Base-Backbone interact. energy: 1.708 local terms energy: -257.523711 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: -75.600 (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: 39 Temperature: 1.050000 Total energy: -814.830554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.830554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.430554 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -211.255 Base-Backbone interact. energy: -1.491 local terms energy: -249.509357 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -86.400 (S_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: 39 Temperature: 1.100000 Total energy: -779.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.248134 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -205.711 Base-Backbone interact. energy: -0.664 local terms energy: -254.240424 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: -84.600 (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: 39 Temperature: 1.150000 Total energy: -697.760397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.760397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760397 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -181.875 Base-Backbone interact. energy: -0.856 local terms energy: -224.425874 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -72.000 (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: 39 Temperature: 1.200000 Total energy: -571.653359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.653359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653359 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.506 local terms energy: -202.468404 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -34.555 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -531.748607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.748607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.348607 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -131.794 Base-Backbone interact. energy: 0.350 local terms energy: -178.031086 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -24.927 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -411.486668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.486668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.486668 (E_RNA) where: Base-Base interactions energy: -205.139 where: short stacking energy: -102.491 Base-Backbone interact. energy: -1.898 local terms energy: -168.449930 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -18.484 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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -460.989162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.989162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589162 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.118 local terms energy: -158.315320 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: -59.400 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -908.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.358860 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -254.663 Base-Backbone interact. energy: -1.129 local terms energy: -280.605187 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: -84.600 (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: 40 Temperature: 0.950000 Total energy: -866.955222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.955222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.555222 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -218.035 Base-Backbone interact. energy: -1.016 local terms energy: -268.669943 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -839.431402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.431402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.231402 (E_RNA) where: Base-Base interactions energy: -506.534 where: short stacking energy: -249.051 Base-Backbone interact. energy: -0.111 local terms energy: -253.586263 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -825.999224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.399224 (E_RNA) where: Base-Base interactions energy: -502.065 where: short stacking energy: -223.160 Base-Backbone interact. energy: 1.061 local terms energy: -240.394832 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -785.343245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.343245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.543245 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -208.471 Base-Backbone interact. energy: -0.504 local terms energy: -253.416510 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: -82.800 (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: 40 Temperature: 1.150000 Total energy: -686.826836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.826836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226836 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -156.188 Base-Backbone interact. energy: -1.617 local terms energy: -229.633358 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: -75.600 (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: 40 Temperature: 1.200000 Total energy: -584.114426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114426 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -176.079 Base-Backbone interact. energy: -1.039 local terms energy: -192.308602 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -34.935 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -538.428394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628394 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.396 local terms energy: -195.140614 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: -46.800 (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: 40 Temperature: 1.300000 Total energy: -527.230924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.230924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.630924 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.645 local terms energy: -187.922907 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: -66.600 (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: 40 Temperature: 1.350000 Total energy: -402.192824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.192824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.192824 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -120.439 Base-Backbone interact. energy: 0.733 local terms energy: -184.913690 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -35.495 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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -903.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.315915 (E_RNA) where: Base-Base interactions energy: -520.857 where: short stacking energy: -245.273 Base-Backbone interact. energy: -2.186 local terms energy: -296.273599 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: -84.600 (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: 41 Temperature: 0.950000 Total energy: -863.101153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.101153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.501153 (E_RNA) where: Base-Base interactions energy: -521.502 where: short stacking energy: -228.907 Base-Backbone interact. energy: 2.361 local terms energy: -259.360610 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: -84.600 (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: 41 Temperature: 1.000000 Total energy: -835.149594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.149594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.949594 (E_RNA) where: Base-Base interactions energy: -510.539 where: short stacking energy: -222.961 Base-Backbone interact. energy: -1.910 local terms energy: -243.500338 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: -79.200 (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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -792.052440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.052440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.652440 (E_RNA) where: Base-Base interactions energy: -465.532 where: short stacking energy: -211.365 Base-Backbone interact. energy: -0.701 local terms energy: -239.418622 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -86.400 (S_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: 41 Temperature: 1.100000 Total energy: -807.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.816303 (E_RNA) where: Base-Base interactions energy: -471.030 where: short stacking energy: -209.721 Base-Backbone interact. energy: 0.570 local terms energy: -250.356498 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -714.249099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049099 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -193.084 Base-Backbone interact. energy: 1.511 local terms energy: -242.893131 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -535.291151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291151 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -168.377 Base-Backbone interact. energy: 3.919 local terms energy: -174.806646 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -23.516 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -587.433460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033460 (E_RNA) where: Base-Base interactions energy: -329.113 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.118 local terms energy: -171.802447 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: -86.400 (S_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: 41 Temperature: 1.300000 Total energy: -546.221971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221971 (E_RNA) where: Base-Base interactions energy: -303.885 where: short stacking energy: -150.873 Base-Backbone interact. energy: -1.024 local terms energy: -187.313188 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: -54.000 (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: 41 Temperature: 1.350000 Total energy: -413.312947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.312947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.312947 (E_RNA) where: Base-Base interactions energy: -208.681 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.278 local terms energy: -168.353589 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -12.182 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -897.274297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.274297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.474297 (E_RNA) where: Base-Base interactions energy: -543.809 where: short stacking energy: -259.099 Base-Backbone interact. energy: 0.735 local terms energy: -271.400731 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -82.800 (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: 42 Temperature: 0.950000 Total energy: -878.676936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.676936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.076936 (E_RNA) where: Base-Base interactions energy: -520.356 where: short stacking energy: -234.121 Base-Backbone interact. energy: 0.312 local terms energy: -274.032871 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: -84.600 (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: 42 Temperature: 1.000000 Total energy: -841.564653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.564653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.364653 (E_RNA) where: Base-Base interactions energy: -505.619 where: short stacking energy: -242.759 Base-Backbone interact. energy: 0.656 local terms energy: -257.402624 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: -79.200 (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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -794.204875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.204875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.804875 (E_RNA) where: Base-Base interactions energy: -456.834 where: short stacking energy: -231.755 Base-Backbone interact. energy: -1.566 local terms energy: -249.404834 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: -86.400 (S_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: 42 Temperature: 1.100000 Total energy: -804.633539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.633539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.033539 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -214.394 Base-Backbone interact. energy: -1.412 local terms energy: -238.699857 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: -84.600 (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: 42 Temperature: 1.150000 Total energy: -692.017088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.017088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017088 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -182.633 Base-Backbone interact. energy: -1.735 local terms energy: -230.779404 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: -72.000 (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: 42 Temperature: 1.200000 Total energy: -635.223768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.223768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823768 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.930 local terms energy: -208.145330 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -467.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.955460 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -131.688 Base-Backbone interact. energy: -2.441 local terms energy: -185.314318 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -16.704 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -552.396974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396974 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -138.094 Base-Backbone interact. energy: 1.074 local terms energy: -200.733791 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: -54.000 (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: 42 Temperature: 1.350000 Total energy: -392.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671656 (E_RNA) where: Base-Base interactions energy: -210.468 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.864 local terms energy: -150.339854 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -913.918122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.918122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.318122 (E_RNA) where: Base-Base interactions energy: -547.901 where: short stacking energy: -253.425 Base-Backbone interact. energy: -0.400 local terms energy: -281.017171 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: -84.600 (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: 43 Temperature: 0.950000 Total energy: -875.894637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.894637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.494637 (E_RNA) where: Base-Base interactions energy: -531.235 where: short stacking energy: -247.690 Base-Backbone interact. energy: -0.736 local terms energy: -257.524046 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -836.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.684240 (E_RNA) where: Base-Base interactions energy: -506.555 where: short stacking energy: -243.151 Base-Backbone interact. energy: 1.566 local terms energy: -255.695570 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: -75.600 (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: 43 Temperature: 1.050000 Total energy: -790.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.529420 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -219.802 Base-Backbone interact. energy: -2.041 local terms energy: -241.678822 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: -86.400 (S_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: 43 Temperature: 1.100000 Total energy: -806.697065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.697065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.297065 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -206.527 Base-Backbone interact. energy: -1.258 local terms energy: -257.286724 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: -86.400 (S_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: 43 Temperature: 1.150000 Total energy: -666.427699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.427699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027699 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -175.538 Base-Backbone interact. energy: -1.478 local terms energy: -208.004109 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -681.974248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.974248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974248 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.478 local terms energy: -231.019213 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: -72.000 (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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -593.249556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.249556 (E_RNA) where: Base-Base interactions energy: -338.754 where: short stacking energy: -160.830 Base-Backbone interact. energy: -2.790 local terms energy: -197.706078 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: -54.000 (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: 43 Temperature: 1.300000 Total energy: -450.515064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.515064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.515064 (E_RNA) where: Base-Base interactions energy: -237.757 where: short stacking energy: -108.823 Base-Backbone interact. energy: 0.261 local terms energy: -177.018795 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -18.810 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -374.563549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.563549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.563549 (E_RNA) where: Base-Base interactions energy: -177.843 where: short stacking energy: -102.095 Base-Backbone interact. energy: 0.242 local terms energy: -160.962237 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -7.884 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -925.816457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.816457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.216457 (E_RNA) where: Base-Base interactions energy: -558.985 where: short stacking energy: -255.314 Base-Backbone interact. energy: -0.844 local terms energy: -281.386974 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -84.600 (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: 44 Temperature: 0.950000 Total energy: -907.705318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.705318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.105318 (E_RNA) where: Base-Base interactions energy: -561.715 where: short stacking energy: -248.321 Base-Backbone interact. energy: -0.388 local terms energy: -261.002394 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: -84.600 (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: 44 Temperature: 1.000000 Total energy: -848.441112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.441112 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -242.032 Base-Backbone interact. energy: -1.109 local terms energy: -268.537766 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: -81.000 (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: 44 Temperature: 1.050000 Total energy: -866.804677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.804677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.004677 (E_RNA) where: Base-Base interactions energy: -517.104 where: short stacking energy: -226.772 Base-Backbone interact. energy: -0.143 local terms energy: -266.758223 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: -82.800 (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: 44 Temperature: 1.100000 Total energy: -797.016931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.016931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.616931 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -223.800 Base-Backbone interact. energy: -1.240 local terms energy: -230.601856 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: -86.400 (S_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: 44 Temperature: 1.150000 Total energy: -668.688282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.688282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088282 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -185.001 Base-Backbone interact. energy: -1.343 local terms energy: -221.809887 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: -84.600 (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: 44 Temperature: 1.200000 Total energy: -642.746200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.746200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546200 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.501 local terms energy: -217.320186 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -577.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.462628 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.765 local terms energy: -202.437513 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: -55.800 (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: 44 Temperature: 1.300000 Total energy: -391.787296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.787296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787296 (E_RNA) where: Base-Base interactions energy: -188.792 where: short stacking energy: -85.972 Base-Backbone interact. energy: 1.033 local terms energy: -168.028304 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -5.381 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -401.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.857898 (E_RNA) where: Base-Base interactions energy: -199.877 where: short stacking energy: -107.715 Base-Backbone interact. energy: -1.244 local terms energy: -164.736346 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -18.951 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: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -921.004583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.004583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.404583 (E_RNA) where: Base-Base interactions energy: -555.664 where: short stacking energy: -256.401 Base-Backbone interact. energy: -1.989 local terms energy: -278.751335 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: -84.600 (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: 45 Temperature: 0.950000 Total energy: -889.172893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.172893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.772893 (E_RNA) where: Base-Base interactions energy: -538.824 where: short stacking energy: -243.115 Base-Backbone interact. energy: -0.837 local terms energy: -263.112012 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -867.008222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.008222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.808222 (E_RNA) where: Base-Base interactions energy: -516.939 where: short stacking energy: -248.503 Base-Backbone interact. energy: -1.669 local terms energy: -269.199806 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: -79.200 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -882.315728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.315728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.915728 (E_RNA) where: Base-Base interactions energy: -513.401 where: short stacking energy: -232.387 Base-Backbone interact. energy: -3.437 local terms energy: -279.077115 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -86.400 (S_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: 45 Temperature: 1.100000 Total energy: -769.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.334388 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.082 local terms energy: -231.789099 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: -84.600 (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: 45 Temperature: 1.150000 Total energy: -692.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476714 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -174.059 Base-Backbone interact. energy: -1.824 local terms energy: -217.648058 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -84.600 (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: 45 Temperature: 1.200000 Total energy: -648.192904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.192904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192904 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -156.510 Base-Backbone interact. energy: 2.613 local terms energy: -205.152103 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: -72.000 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -602.711936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911936 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.413 local terms energy: -215.631258 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -41.621 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -398.437314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.437314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.437314 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -98.908 Base-Backbone interact. energy: -0.286 local terms energy: -176.008944 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -14.439 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -389.017520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.017520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.417520 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.522 local terms energy: -169.985554 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -926.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.168458 (E_RNA) where: Base-Base interactions energy: -568.506 where: short stacking energy: -269.216 Base-Backbone interact. energy: 3.096 local terms energy: -279.758019 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -76.756 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -916.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.009962 (E_RNA) where: Base-Base interactions energy: -559.725 where: short stacking energy: -263.558 Base-Backbone interact. energy: -0.847 local terms energy: -269.438911 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -834.544647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.544647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.144647 (E_RNA) where: Base-Base interactions energy: -496.445 where: short stacking energy: -242.201 Base-Backbone interact. energy: -0.681 local terms energy: -260.018013 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: -77.400 (S_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: 46 Temperature: 1.050000 Total energy: -861.798387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.198387 (E_RNA) where: Base-Base interactions energy: -513.025 where: short stacking energy: -250.201 Base-Backbone interact. energy: -0.461 local terms energy: -263.712046 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: -84.600 (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: 46 Temperature: 1.100000 Total energy: -806.059948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.059948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.659948 (E_RNA) where: Base-Base interactions energy: -488.707 where: short stacking energy: -225.185 Base-Backbone interact. energy: 0.741 local terms energy: -231.693353 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: -86.400 (S_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: 46 Temperature: 1.150000 Total energy: -728.685158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.085158 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -191.952 Base-Backbone interact. energy: -0.641 local terms energy: -251.370908 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -84.600 (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: 46 Temperature: 1.200000 Total energy: -635.172352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.172352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572352 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -167.760 Base-Backbone interact. energy: 5.687 local terms energy: -207.905038 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: -75.600 (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: 46 Temperature: 1.250000 Total energy: -594.629770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229770 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.278 local terms energy: -208.539776 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -43.885 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -423.120169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.120169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120169 (E_RNA) where: Base-Base interactions energy: -210.076 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.451 local terms energy: -176.593536 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -13.945 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -432.537139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.937139 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -88.028 Base-Backbone interact. energy: 7.616 local terms energy: -148.031485 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -950.263720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.263720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.863720 (E_RNA) where: Base-Base interactions energy: -561.906 where: short stacking energy: -262.115 Base-Backbone interact. energy: 0.429 local terms energy: -302.386748 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -80.293 Dist. restrs. and SS energy: -86.400 (S_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: 47 Temperature: 0.950000 Total energy: -893.555658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.555658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.155658 (E_RNA) where: Base-Base interactions energy: -538.752 where: short stacking energy: -243.683 Base-Backbone interact. energy: -1.357 local terms energy: -267.046365 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -838.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.085146 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -243.196 Base-Backbone interact. energy: -0.087 local terms energy: -263.294183 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: -81.000 (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: 47 Temperature: 1.050000 Total energy: -855.625289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.625289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.225289 (E_RNA) where: Base-Base interactions energy: -496.821 where: short stacking energy: -248.478 Base-Backbone interact. energy: -0.837 local terms energy: -271.568052 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: -86.400 (S_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: 47 Temperature: 1.100000 Total energy: -796.592515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.592515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.192515 (E_RNA) where: Base-Base interactions energy: -478.342 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.443 local terms energy: -231.407495 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: -86.400 (S_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: 47 Temperature: 1.150000 Total energy: -720.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.115619 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -185.123 Base-Backbone interact. energy: -1.635 local terms energy: -230.115120 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: -84.600 (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: 47 Temperature: 1.200000 Total energy: -641.868957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.868957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868957 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -176.104 Base-Backbone interact. energy: 0.737 local terms energy: -193.888206 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: -72.000 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -587.905615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305615 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -159.102 Base-Backbone interact. energy: -1.192 local terms energy: -204.392055 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: -57.600 (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: 47 Temperature: 1.300000 Total energy: -430.962837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.962837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762837 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.733 local terms energy: -179.702304 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -25.109 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -495.503757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.903757 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -140.285 Base-Backbone interact. energy: 5.190 local terms energy: -176.692534 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -927.031719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.031719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.631719 (E_RNA) where: Base-Base interactions energy: -540.980 where: short stacking energy: -265.398 Base-Backbone interact. energy: -1.870 local terms energy: -297.781278 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: -86.400 (S_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: 48 Temperature: 0.950000 Total energy: -931.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.226231 (E_RNA) where: Base-Base interactions energy: -558.833 where: short stacking energy: -259.165 Base-Backbone interact. energy: -0.904 local terms energy: -285.488748 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: -86.400 (S_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: 48 Temperature: 1.000000 Total energy: -888.655111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.655111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.255111 (E_RNA) where: Base-Base interactions energy: -539.903 where: short stacking energy: -247.929 Base-Backbone interact. energy: -1.043 local terms energy: -261.308819 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: -86.400 (S_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: 48 Temperature: 1.050000 Total energy: -818.751492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.751492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.551492 (E_RNA) where: Base-Base interactions energy: -472.012 where: short stacking energy: -232.065 Base-Backbone interact. energy: 3.451 local terms energy: -270.990442 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -806.978832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.978832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.178832 (E_RNA) where: Base-Base interactions energy: -475.835 where: short stacking energy: -187.707 Base-Backbone interact. energy: -0.375 local terms energy: -247.968307 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -82.800 (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: 48 Temperature: 1.150000 Total energy: -711.474949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.074949 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.169 local terms energy: -225.468136 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -637.398638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.398638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198638 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.504 local terms energy: -215.152041 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -582.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.456869 (E_RNA) where: Base-Base interactions energy: -321.525 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.871 local terms energy: -206.060099 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: -54.000 (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: 48 Temperature: 1.300000 Total energy: -552.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.360222 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -137.605 Base-Backbone interact. energy: -1.013 local terms energy: -160.897623 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: -86.400 (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: 48 Temperature: 1.350000 Total energy: -397.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.812546 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -91.852 Base-Backbone interact. energy: 0.027 local terms energy: -193.372328 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -13.543 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -942.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.575732 (E_RNA) where: Base-Base interactions energy: -576.146 where: short stacking energy: -271.564 Base-Backbone interact. energy: -0.541 local terms energy: -280.888233 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: -84.600 (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: 49 Temperature: 0.950000 Total energy: -927.186663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.186663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.786663 (E_RNA) where: Base-Base interactions energy: -560.359 where: short stacking energy: -279.862 Base-Backbone interact. energy: 0.256 local terms energy: -280.684282 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: -86.400 (S_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: 49 Temperature: 1.000000 Total energy: -900.457685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.457685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.057685 (E_RNA) where: Base-Base interactions energy: -563.612 where: short stacking energy: -250.736 Base-Backbone interact. energy: -0.489 local terms energy: -249.956155 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: -86.400 (S_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: 49 Temperature: 1.050000 Total energy: -834.837403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.837403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.437403 (E_RNA) where: Base-Base interactions energy: -511.981 where: short stacking energy: -230.088 Base-Backbone interact. energy: -0.394 local terms energy: -236.062229 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: -86.400 (S_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: 49 Temperature: 1.100000 Total energy: -785.236720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.236720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.636720 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -211.902 Base-Backbone interact. energy: -0.476 local terms energy: -248.671743 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: -75.600 (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: 49 Temperature: 1.150000 Total energy: -736.813798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.813798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.213798 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -185.981 Base-Backbone interact. energy: 0.412 local terms energy: -217.425956 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: -84.600 (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: 49 Temperature: 1.200000 Total energy: -642.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867049 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.900 local terms energy: -195.283996 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: -73.800 (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: 49 Temperature: 1.250000 Total energy: -616.706419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306419 (E_RNA) where: Base-Base interactions energy: -320.015 where: short stacking energy: -146.455 Base-Backbone interact. energy: 0.107 local terms energy: -210.398787 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: -86.400 (S_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: 49 Temperature: 1.300000 Total energy: -636.326498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.326498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326498 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.287 local terms energy: -213.810728 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: -54.000 (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: 49 Temperature: 1.350000 Total energy: -408.592130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.592130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.392130 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -104.651 Base-Backbone interact. energy: 0.954 local terms energy: -179.019202 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -11.418 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -929.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.458424 (E_RNA) where: Base-Base interactions energy: -554.434 where: short stacking energy: -257.311 Base-Backbone interact. energy: -1.196 local terms energy: -287.828363 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -918.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.999838 (E_RNA) where: Base-Base interactions energy: -553.969 where: short stacking energy: -264.545 Base-Backbone interact. energy: -2.310 local terms energy: -275.720904 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: -86.400 (S_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: 50 Temperature: 1.000000 Total energy: -887.843795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.843795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.243795 (E_RNA) where: Base-Base interactions energy: -549.620 where: short stacking energy: -244.443 Base-Backbone interact. energy: 0.300 local terms energy: -253.923609 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: -84.600 (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: 50 Temperature: 1.050000 Total energy: -853.858751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.858751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.258751 (E_RNA) where: Base-Base interactions energy: -506.269 where: short stacking energy: -224.766 Base-Backbone interact. energy: -1.381 local terms energy: -261.608313 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: -84.600 (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: 50 Temperature: 1.100000 Total energy: -776.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.615772 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -217.156 Base-Backbone interact. energy: 0.301 local terms energy: -249.820766 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -745.033592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.033592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.033592 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -209.092 Base-Backbone interact. energy: 0.022 local terms energy: -245.102835 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: -81.000 (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: 50 Temperature: 1.200000 Total energy: -644.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908676 (E_RNA) where: Base-Base interactions energy: -355.814 where: short stacking energy: -167.507 Base-Backbone interact. energy: 0.884 local terms energy: -202.978915 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -86.400 (S_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: -611.017869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217869 (E_RNA) where: Base-Base interactions energy: -351.004 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.900 local terms energy: -185.313779 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: -73.800 (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: 50 Temperature: 1.300000 Total energy: -615.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902306 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.985 local terms energy: -228.404391 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -379.914405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.714405 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -92.220 Base-Backbone interact. energy: -1.280 local terms energy: -154.984119 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -1.059 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -938.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.693351 (E_RNA) where: Base-Base interactions energy: -578.387 where: short stacking energy: -282.312 Base-Backbone interact. energy: -0.793 local terms energy: -276.514173 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: -82.800 (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: 51 Temperature: 0.950000 Total energy: -927.203937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.203937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.603937 (E_RNA) where: Base-Base interactions energy: -559.528 where: short stacking energy: -269.270 Base-Backbone interact. energy: -2.181 local terms energy: -280.895019 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: -84.600 (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: 51 Temperature: 1.000000 Total energy: -898.193900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.193900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.593900 (E_RNA) where: Base-Base interactions energy: -551.347 where: short stacking energy: -243.157 Base-Backbone interact. energy: 0.211 local terms energy: -262.457534 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: -84.600 (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: 51 Temperature: 1.050000 Total energy: -835.407078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.407078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.807078 (E_RNA) where: Base-Base interactions energy: -513.156 where: short stacking energy: -231.254 Base-Backbone interact. energy: -0.075 local terms energy: -237.575737 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: -84.600 (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: 51 Temperature: 1.100000 Total energy: -742.958945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.958945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.558945 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -188.461 Base-Backbone interact. energy: -1.333 local terms energy: -246.882203 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -712.514363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.514363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.514363 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -192.134 Base-Backbone interact. energy: -1.728 local terms energy: -224.551838 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: -72.000 (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: 51 Temperature: 1.200000 Total energy: -667.328577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.328577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928577 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -174.048 Base-Backbone interact. energy: 1.637 local terms energy: -222.629517 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: -86.400 (S_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: 51 Temperature: 1.250000 Total energy: -636.000443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.000443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400443 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -178.786 Base-Backbone interact. energy: -1.071 local terms energy: -219.020277 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: -57.600 (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: 51 Temperature: 1.300000 Total energy: -556.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.735104 (E_RNA) where: Base-Base interactions energy: -299.640 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.765 local terms energy: -182.330364 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -380.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.486221 (E_RNA) where: Base-Base interactions energy: -176.383 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.125 local terms energy: -168.228501 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -5.502 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -934.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.109697 (E_RNA) where: Base-Base interactions energy: -549.227 where: short stacking energy: -278.529 Base-Backbone interact. energy: 0.111 local terms energy: -300.994004 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -78.166 Dist. restrs. and SS energy: -84.600 (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: 52 Temperature: 0.950000 Total energy: -953.551916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.551916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.151916 (E_RNA) where: Base-Base interactions energy: -576.309 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.839 local terms energy: -290.003713 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -86.234 Dist. restrs. and SS energy: -86.400 (S_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: 52 Temperature: 1.000000 Total energy: -891.122249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.122249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.722249 (E_RNA) where: Base-Base interactions energy: -549.976 where: short stacking energy: -238.960 Base-Backbone interact. energy: -0.465 local terms energy: -254.280367 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -802.869103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.869103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.069103 (E_RNA) where: Base-Base interactions energy: -472.576 where: short stacking energy: -203.859 Base-Backbone interact. energy: 2.127 local terms energy: -249.619250 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: -82.800 (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: 52 Temperature: 1.100000 Total energy: -786.669143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.669143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.069143 (E_RNA) where: Base-Base interactions energy: -454.628 where: short stacking energy: -209.510 Base-Backbone interact. energy: 0.328 local terms energy: -247.769623 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: -84.600 (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: 52 Temperature: 1.150000 Total energy: -712.618069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.618069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.018069 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -206.101 Base-Backbone interact. energy: -1.345 local terms energy: -242.022340 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: -75.600 (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: 52 Temperature: 1.200000 Total energy: -659.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368446 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.507 local terms energy: -207.597395 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: -82.800 (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: 52 Temperature: 1.250000 Total energy: -636.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652710 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -187.282 Base-Backbone interact. energy: -0.883 local terms energy: -214.964807 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -54.000 (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: 52 Temperature: 1.300000 Total energy: -566.707729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.707729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.707729 (E_RNA) where: Base-Base interactions energy: -301.740 where: short stacking energy: -127.737 Base-Backbone interact. energy: -1.042 local terms energy: -191.925625 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: -72.000 (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: 52 Temperature: 1.350000 Total energy: -407.847860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.847860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.647860 (E_RNA) where: Base-Base interactions energy: -225.584 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.401 local terms energy: -147.663122 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -0.726 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -947.998433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.998433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.598433 (E_RNA) where: Base-Base interactions energy: -575.917 where: short stacking energy: -273.463 Base-Backbone interact. energy: -1.053 local terms energy: -284.627793 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -942.698522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.698522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.298522 (E_RNA) where: Base-Base interactions energy: -566.049 where: short stacking energy: -262.784 Base-Backbone interact. energy: -0.822 local terms energy: -289.427000 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: -86.400 (S_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: 53 Temperature: 1.000000 Total energy: -886.417658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.417658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.817658 (E_RNA) where: Base-Base interactions energy: -546.680 where: short stacking energy: -234.172 Base-Backbone interact. energy: -0.823 local terms energy: -254.314716 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: -84.600 (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: 53 Temperature: 1.050000 Total energy: -808.281757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.281757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.681757 (E_RNA) where: Base-Base interactions energy: -484.127 where: short stacking energy: -217.210 Base-Backbone interact. energy: -1.887 local terms energy: -237.667714 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: -84.600 (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: 53 Temperature: 1.100000 Total energy: -749.756908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.756908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.356908 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -200.569 Base-Backbone interact. energy: 0.522 local terms energy: -231.083228 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -718.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.500544 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -197.800 Base-Backbone interact. energy: 1.396 local terms energy: -221.221434 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -660.457311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.457311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.057311 (E_RNA) where: Base-Base interactions energy: -352.217 where: short stacking energy: -165.614 Base-Backbone interact. energy: 0.348 local terms energy: -222.188396 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: -86.400 (S_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: 53 Temperature: 1.250000 Total energy: -645.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551264 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -180.027 Base-Backbone interact. energy: -1.714 local terms energy: -220.639743 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: -55.800 (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: 53 Temperature: 1.300000 Total energy: -570.482906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.882906 (E_RNA) where: Base-Base interactions energy: -309.805 where: short stacking energy: -128.961 Base-Backbone interact. energy: 3.011 local terms energy: -188.088197 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: -75.600 (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: 53 Temperature: 1.350000 Total energy: -400.799724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.599724 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -101.507 Base-Backbone interact. energy: 0.078 local terms energy: -189.318241 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -10.697 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: 54 Temperature: 0.900000 Total energy: -968.858119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.858119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.258119 (E_RNA) where: Base-Base interactions energy: -585.680 where: short stacking energy: -283.105 Base-Backbone interact. energy: -0.911 local terms energy: -297.667065 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -85.808 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -921.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.059762 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -275.685 Base-Backbone interact. energy: -0.945 local terms energy: -278.556363 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -894.430526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.430526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.030526 (E_RNA) where: Base-Base interactions energy: -546.766 where: short stacking energy: -249.353 Base-Backbone interact. energy: -0.419 local terms energy: -260.845508 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -86.400 (S_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: 54 Temperature: 1.050000 Total energy: -806.334624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.334624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.934624 (E_RNA) where: Base-Base interactions energy: -481.092 where: short stacking energy: -198.616 Base-Backbone interact. energy: -0.662 local terms energy: -238.181085 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: -86.400 (S_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: 54 Temperature: 1.100000 Total energy: -752.869682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.869682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.469682 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -193.870 Base-Backbone interact. energy: 0.523 local terms energy: -244.463408 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -682.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809756 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -183.607 Base-Backbone interact. energy: 0.480 local terms energy: -221.016721 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: -75.600 (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: -676.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753521 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -165.754 Base-Backbone interact. energy: 0.034 local terms energy: -217.288535 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: -79.200 (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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -621.005075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.005075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605075 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -174.777 Base-Backbone interact. energy: 1.103 local terms energy: -183.774672 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -23.968 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -565.283033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.083033 (E_RNA) where: Base-Base interactions energy: -308.699 where: short stacking energy: -122.837 Base-Backbone interact. energy: 2.168 local terms energy: -188.551531 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -386.600656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.600656 (E_RNA) where: Base-Base interactions energy: -190.133 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.667 local terms energy: -159.801129 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -7.461 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: 55 Temperature: 0.900000 Total energy: -973.909429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.909429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.509429 (E_RNA) where: Base-Base interactions energy: -580.312 where: short stacking energy: -281.409 Base-Backbone interact. energy: 1.665 local terms energy: -308.862524 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -87.725 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -909.774926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.774926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.774926 (E_RNA) where: Base-Base interactions energy: -548.626 where: short stacking energy: -275.096 Base-Backbone interact. energy: -1.593 local terms energy: -278.556068 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -872.757181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.757181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.357181 (E_RNA) where: Base-Base interactions energy: -530.906 where: short stacking energy: -252.554 Base-Backbone interact. energy: -2.559 local terms energy: -252.892353 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: -86.400 (S_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: 55 Temperature: 1.050000 Total energy: -835.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.174537 (E_RNA) where: Base-Base interactions energy: -502.014 where: short stacking energy: -227.129 Base-Backbone interact. energy: -1.601 local terms energy: -245.559082 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: -86.400 (S_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: 55 Temperature: 1.100000 Total energy: -765.323559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.323559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.923559 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -189.641 Base-Backbone interact. energy: 2.287 local terms energy: -238.842170 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -691.299839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.299839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.499839 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -183.041 Base-Backbone interact. energy: 0.649 local terms energy: -212.555658 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -73.800 (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: 55 Temperature: 1.200000 Total energy: -655.622105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222105 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.110 local terms energy: -218.761908 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -627.945073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.945073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545073 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -150.216 Base-Backbone interact. energy: -1.104 local terms energy: -226.686388 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -40.206 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -548.981848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.781848 (E_RNA) where: Base-Base interactions energy: -308.869 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.811 local terms energy: -169.102663 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -398.689668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689668 (E_RNA) where: Base-Base interactions energy: -191.883 where: short stacking energy: -111.789 Base-Backbone interact. energy: 2.173 local terms energy: -172.979184 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -15.450 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: 56 Temperature: 0.900000 Total energy: -984.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.481520 (E_RNA) where: Base-Base interactions energy: -598.478 where: short stacking energy: -269.036 Base-Backbone interact. energy: -2.359 local terms energy: -297.644893 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -84.593 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -901.447598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.447598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.647598 (E_RNA) where: Base-Base interactions energy: -525.168 where: short stacking energy: -266.915 Base-Backbone interact. energy: -0.911 local terms energy: -292.569041 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -77.784 Dist. restrs. and SS energy: -82.800 (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: 56 Temperature: 1.000000 Total energy: -899.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.731447 (E_RNA) where: Base-Base interactions energy: -530.540 where: short stacking energy: -239.114 Base-Backbone interact. energy: -0.244 local terms energy: -281.947540 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -788.312121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.312121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.712121 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -193.551 Base-Backbone interact. energy: -1.743 local terms energy: -248.144843 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -84.600 (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: 56 Temperature: 1.100000 Total energy: -758.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.904610 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -200.721 Base-Backbone interact. energy: -1.065 local terms energy: -237.084983 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -84.600 (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: 56 Temperature: 1.150000 Total energy: -686.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774934 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -182.313 Base-Backbone interact. energy: -1.462 local terms energy: -218.211060 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: -84.600 (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: 56 Temperature: 1.200000 Total energy: -654.586835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.586835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586835 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -192.265 Base-Backbone interact. energy: -1.096 local terms energy: -209.615179 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: -54.000 (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: 56 Temperature: 1.250000 Total energy: -645.875088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.875088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475088 (E_RNA) where: Base-Base interactions energy: -348.711 where: short stacking energy: -179.285 Base-Backbone interact. energy: 0.407 local terms energy: -220.171023 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: -77.400 (S_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: 56 Temperature: 1.300000 Total energy: -562.828078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828078 (E_RNA) where: Base-Base interactions energy: -318.709 where: short stacking energy: -137.362 Base-Backbone interact. energy: -1.476 local terms energy: -170.643530 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: -72.000 (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: 56 Temperature: 1.350000 Total energy: -402.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.843849 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.652 local terms energy: -186.955481 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -14.255 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: -980.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.303432 (E_RNA) where: Base-Base interactions energy: -607.491 where: short stacking energy: -303.911 Base-Backbone interact. energy: -0.050 local terms energy: -289.763087 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -88.677 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -916.944357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.944357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.344357 (E_RNA) where: Base-Base interactions energy: -544.993 where: short stacking energy: -262.042 Base-Backbone interact. energy: -0.479 local terms energy: -286.872368 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: -84.600 (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: 57 Temperature: 1.000000 Total energy: -878.173331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.173331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.373331 (E_RNA) where: Base-Base interactions energy: -523.390 where: short stacking energy: -234.028 Base-Backbone interact. energy: -0.575 local terms energy: -271.407734 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: -82.800 (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: 57 Temperature: 1.050000 Total energy: -815.125733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.325733 (E_RNA) where: Base-Base interactions energy: -484.121 where: short stacking energy: -207.917 Base-Backbone interact. energy: -0.768 local terms energy: -247.436985 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: -82.800 (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: 57 Temperature: 1.100000 Total energy: -778.308925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.308925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708925 (E_RNA) where: Base-Base interactions energy: -462.320 where: short stacking energy: -211.845 Base-Backbone interact. energy: -0.186 local terms energy: -231.203663 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -84.600 (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: 57 Temperature: 1.150000 Total energy: -698.470224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.470224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.070224 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -186.480 Base-Backbone interact. energy: 1.267 local terms energy: -232.263861 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: -86.400 (S_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: 57 Temperature: 1.200000 Total energy: -682.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232041 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -186.113 Base-Backbone interact. energy: 0.852 local terms energy: -226.831498 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: -54.000 (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: 57 Temperature: 1.250000 Total energy: -671.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953648 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -186.823 Base-Backbone interact. energy: 0.845 local terms energy: -214.005952 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -591.858478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058478 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.821 local terms energy: -170.535601 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -421.936477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.936477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.336477 (E_RNA) where: Base-Base interactions energy: -198.944 where: short stacking energy: -97.022 Base-Backbone interact. energy: 0.615 local terms energy: -166.007680 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: -57.600 (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: 58 Temperature: 0.900000 Total energy: -981.153796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.153796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.553796 (E_RNA) where: Base-Base interactions energy: -600.314 where: short stacking energy: -283.997 Base-Backbone interact. energy: -1.430 local terms energy: -294.809839 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -89.038 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -907.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.246963 (E_RNA) where: Base-Base interactions energy: -535.456 where: short stacking energy: -266.615 Base-Backbone interact. energy: -1.578 local terms energy: -286.213683 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: -84.600 (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: 58 Temperature: 1.000000 Total energy: -893.981022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.981022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.581022 (E_RNA) where: Base-Base interactions energy: -532.428 where: short stacking energy: -242.502 Base-Backbone interact. energy: -0.878 local terms energy: -274.275157 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -806.082820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.082820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.482820 (E_RNA) where: Base-Base interactions energy: -476.643 where: short stacking energy: -223.041 Base-Backbone interact. energy: 3.831 local terms energy: -248.671492 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -723.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.452832 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -197.718 Base-Backbone interact. energy: -0.734 local terms energy: -245.428447 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: -84.600 (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: 58 Temperature: 1.150000 Total energy: -772.206033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.206033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.806033 (E_RNA) where: Base-Base interactions energy: -450.658 where: short stacking energy: -185.936 Base-Backbone interact. energy: -1.255 local terms energy: -233.893119 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: -86.400 (S_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: 58 Temperature: 1.200000 Total energy: -680.833331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.833331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.833331 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -200.755 Base-Backbone interact. energy: -0.047 local terms energy: -220.763170 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: -54.000 (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: 58 Temperature: 1.250000 Total energy: -625.094347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494347 (E_RNA) where: Base-Base interactions energy: -348.140 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.482 local terms energy: -191.872398 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: -84.600 (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: 58 Temperature: 1.300000 Total energy: -510.693467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.693467 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.482 local terms energy: -190.175577 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: -72.000 (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: 58 Temperature: 1.350000 Total energy: -464.674770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.874770 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -132.848 Base-Backbone interact. energy: 8.858 local terms energy: -185.052073 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: -55.800 (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: 59 Temperature: 0.900000 Total energy: -974.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.714499 (E_RNA) where: Base-Base interactions energy: -593.522 where: short stacking energy: -274.756 Base-Backbone interact. energy: -1.377 local terms energy: -292.815976 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -910.314316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.314316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.714316 (E_RNA) where: Base-Base interactions energy: -548.267 where: short stacking energy: -255.846 Base-Backbone interact. energy: -0.229 local terms energy: -277.217975 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: -84.600 (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: 59 Temperature: 1.000000 Total energy: -885.219709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.219709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.619709 (E_RNA) where: Base-Base interactions energy: -536.816 where: short stacking energy: -243.766 Base-Backbone interact. energy: -0.060 local terms energy: -263.744270 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: -84.600 (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: 59 Temperature: 1.050000 Total energy: -795.655421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.655421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.855421 (E_RNA) where: Base-Base interactions energy: -472.699 where: short stacking energy: -217.259 Base-Backbone interact. energy: -2.000 local terms energy: -238.156746 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: -82.800 (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: 59 Temperature: 1.100000 Total energy: -720.779484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.779484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.379484 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -178.774 Base-Backbone interact. energy: -1.380 local terms energy: -223.175869 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -790.609017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.209017 (E_RNA) where: Base-Base interactions energy: -484.184 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.939 local terms energy: -228.085954 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -77.400 (S_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: 59 Temperature: 1.200000 Total energy: -687.008857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.008857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.808857 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -189.559 Base-Backbone interact. energy: 0.342 local terms energy: -229.989822 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -52.200 (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: 59 Temperature: 1.250000 Total energy: -627.082505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.082505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282505 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.994 local terms energy: -206.205162 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: -82.800 (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: 59 Temperature: 1.300000 Total energy: -566.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.111169 (E_RNA) where: Base-Base interactions energy: -309.474 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.266 local terms energy: -172.371305 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: -84.600 (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: 59 Temperature: 1.350000 Total energy: -473.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.806042 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -113.567 Base-Backbone interact. energy: 1.506 local terms energy: -164.731004 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: -75.600 (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: 60 Temperature: 0.900000 Total energy: -968.057881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.057881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.657881 (E_RNA) where: Base-Base interactions energy: -579.321 where: short stacking energy: -281.432 Base-Backbone interact. energy: -0.901 local terms energy: -301.435891 where: bonds (distance) C4'-P energy: -59.313 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -902.413850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.413850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.013850 (E_RNA) where: Base-Base interactions energy: -535.280 where: short stacking energy: -249.870 Base-Backbone interact. energy: -2.269 local terms energy: -278.465153 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -887.460969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.460969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.060969 (E_RNA) where: Base-Base interactions energy: -538.520 where: short stacking energy: -249.244 Base-Backbone interact. energy: -0.585 local terms energy: -261.956385 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: -86.400 (S_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: 60 Temperature: 1.050000 Total energy: -802.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.895566 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -216.950 Base-Backbone interact. energy: -1.394 local terms energy: -246.394564 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: -86.400 (S_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: 60 Temperature: 1.100000 Total energy: -781.017769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.017769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.417769 (E_RNA) where: Base-Base interactions energy: -454.247 where: short stacking energy: -199.639 Base-Backbone interact. energy: -1.088 local terms energy: -241.082315 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -84.600 (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: 60 Temperature: 1.150000 Total energy: -708.512179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.112179 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.088 local terms energy: -220.982494 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -86.400 (S_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: -649.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004280 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -169.398 Base-Backbone interact. energy: -1.088 local terms energy: -207.781942 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -82.800 (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: 60 Temperature: 1.250000 Total energy: -630.955059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.955059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355059 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -154.756 Base-Backbone interact. energy: 2.381 local terms energy: -214.919182 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -57.600 (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: 60 Temperature: 1.300000 Total energy: -587.680108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480108 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.578 local terms energy: -188.788727 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -575.658532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458532 (E_RNA) where: Base-Base interactions energy: -310.131 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.856 local terms energy: -185.471055 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: -79.200 (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: 61 Temperature: 0.900000 Total energy: -963.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.750345 (E_RNA) where: Base-Base interactions energy: -586.446 where: short stacking energy: -275.457 Base-Backbone interact. energy: -0.454 local terms energy: -289.849873 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: -86.400 (S_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: 61 Temperature: 0.950000 Total energy: -921.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.914249 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -267.008 Base-Backbone interact. energy: 0.239 local terms energy: -288.314678 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -860.942530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.342530 (E_RNA) where: Base-Base interactions energy: -517.416 where: short stacking energy: -219.125 Base-Backbone interact. energy: -1.175 local terms energy: -257.751588 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: -84.600 (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: 61 Temperature: 1.050000 Total energy: -812.067103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.067103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.667103 (E_RNA) where: Base-Base interactions energy: -466.713 where: short stacking energy: -213.879 Base-Backbone interact. energy: -0.286 local terms energy: -258.667373 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: -86.400 (S_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: 61 Temperature: 1.100000 Total energy: -765.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.040603 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -203.487 Base-Backbone interact. energy: -2.806 local terms energy: -234.701448 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: -84.600 (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: 61 Temperature: 1.150000 Total energy: -695.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694968 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.736 local terms energy: -215.699239 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: -84.600 (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: 61 Temperature: 1.200000 Total energy: -631.048924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.048924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248924 (E_RNA) where: Base-Base interactions energy: -333.003 where: short stacking energy: -150.085 Base-Backbone interact. energy: -1.957 local terms energy: -213.288688 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: -82.800 (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: 61 Temperature: 1.250000 Total energy: -600.856029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.456029 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.941 local terms energy: -225.505865 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -47.307 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -565.624487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024487 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -122.922 Base-Backbone interact. energy: 0.672 local terms energy: -174.434553 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: -84.600 (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: 61 Temperature: 1.350000 Total energy: -590.741895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.341895 (E_RNA) where: Base-Base interactions energy: -315.532 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.779 local terms energy: -187.031143 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: -86.400 (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: 62 Temperature: 0.900000 Total energy: -948.288959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.288959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.888959 (E_RNA) where: Base-Base interactions energy: -558.753 where: short stacking energy: -261.219 Base-Backbone interact. energy: -1.339 local terms energy: -301.797379 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -78.726 Dist. restrs. and SS energy: -86.400 (S_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: 62 Temperature: 0.950000 Total energy: -929.204987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.204987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.604987 (E_RNA) where: Base-Base interactions energy: -559.837 where: short stacking energy: -254.805 Base-Backbone interact. energy: -1.067 local terms energy: -283.701588 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -867.594761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.594761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.194761 (E_RNA) where: Base-Base interactions energy: -523.933 where: short stacking energy: -231.374 Base-Backbone interact. energy: 2.991 local terms energy: -260.253035 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -799.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.003504 (E_RNA) where: Base-Base interactions energy: -475.090 where: short stacking energy: -223.575 Base-Backbone interact. energy: -0.136 local terms energy: -239.777770 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: -84.600 (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: 62 Temperature: 1.100000 Total energy: -762.524641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.524641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.724641 (E_RNA) where: Base-Base interactions energy: -456.913 where: short stacking energy: -225.544 Base-Backbone interact. energy: -2.276 local terms energy: -220.535718 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -725.090357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.090357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.490357 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -208.599 Base-Backbone interact. energy: 0.838 local terms energy: -220.994833 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: -84.600 (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: 62 Temperature: 1.200000 Total energy: -619.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636157 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -179.836 Base-Backbone interact. energy: -1.186 local terms energy: -225.061229 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -54.000 (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: 62 Temperature: 1.250000 Total energy: -663.057568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657568 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -174.866 Base-Backbone interact. energy: 0.435 local terms energy: -217.781063 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -86.400 (S_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: 62 Temperature: 1.300000 Total energy: -621.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971429 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.333 local terms energy: -204.521965 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: -84.600 (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: 62 Temperature: 1.350000 Total energy: -575.577033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177033 (E_RNA) where: Base-Base interactions energy: -304.070 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.214 local terms energy: -184.892908 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: -86.400 (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: 63 Temperature: 0.900000 Total energy: -965.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.114214 (E_RNA) where: Base-Base interactions energy: -590.280 where: short stacking energy: -274.856 Base-Backbone interact. energy: -1.152 local terms energy: -289.681897 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: -84.600 (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: 63 Temperature: 0.950000 Total energy: -909.503438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.503438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.103438 (E_RNA) where: Base-Base interactions energy: -557.662 where: short stacking energy: -255.144 Base-Backbone interact. energy: -0.990 local terms energy: -264.451203 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: -86.400 (S_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: 63 Temperature: 1.000000 Total energy: -866.573436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.573436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.973436 (E_RNA) where: Base-Base interactions energy: -528.445 where: short stacking energy: -231.551 Base-Backbone interact. energy: 4.539 local terms energy: -258.067001 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -84.600 (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: 63 Temperature: 1.050000 Total energy: -839.831466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.831466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.431466 (E_RNA) where: Base-Base interactions energy: -489.069 where: short stacking energy: -219.511 Base-Backbone interact. energy: -0.592 local terms energy: -263.770428 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -86.400 (S_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: 63 Temperature: 1.100000 Total energy: -752.113879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.113879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.713879 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -193.635 Base-Backbone interact. energy: -1.334 local terms energy: -231.041595 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -699.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.013996 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -175.965 Base-Backbone interact. energy: 0.838 local terms energy: -217.963120 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: -82.800 (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: 63 Temperature: 1.200000 Total energy: -619.505201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.505201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105201 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -165.689 Base-Backbone interact. energy: 4.191 local terms energy: -222.733493 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -42.471 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -635.694083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.694083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294083 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -157.627 Base-Backbone interact. energy: 0.246 local terms energy: -204.376724 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: -86.400 (S_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: -600.114858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.514858 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -153.821 Base-Backbone interact. energy: 0.162 local terms energy: -179.266974 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: -84.600 (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: 63 Temperature: 1.350000 Total energy: -566.744762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344762 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.697 local terms energy: -162.932330 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: -77.400 (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: 64 Temperature: 0.900000 Total energy: -959.097595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.097595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.697595 (E_RNA) where: Base-Base interactions energy: -593.707 where: short stacking energy: -277.989 Base-Backbone interact. energy: -0.494 local terms energy: -278.496214 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: -86.400 (S_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: 64 Temperature: 0.950000 Total energy: -912.211618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.211618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.411618 (E_RNA) where: Base-Base interactions energy: -569.467 where: short stacking energy: -252.091 Base-Backbone interact. energy: -1.990 local terms energy: -257.954809 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -874.212725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.212725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.812725 (E_RNA) where: Base-Base interactions energy: -512.694 where: short stacking energy: -235.547 Base-Backbone interact. energy: -2.154 local terms energy: -272.964684 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -811.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.195833 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -222.562 Base-Backbone interact. energy: 1.088 local terms energy: -254.040034 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: -86.400 (S_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: 64 Temperature: 1.100000 Total energy: -776.891416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.891416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.291416 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -209.990 Base-Backbone interact. energy: -1.275 local terms energy: -225.675263 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: -84.600 (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: 64 Temperature: 1.150000 Total energy: -715.860720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.860720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.460720 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -190.077 Base-Backbone interact. energy: -1.063 local terms energy: -209.660372 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: -86.400 (S_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: -654.611770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.611770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211770 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.246 local terms energy: -204.155778 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: -86.400 (S_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: 64 Temperature: 1.250000 Total energy: -581.288663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088663 (E_RNA) where: Base-Base interactions energy: -337.753 where: short stacking energy: -170.560 Base-Backbone interact. energy: 0.038 local terms energy: -191.373679 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -624.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526485 (E_RNA) where: Base-Base interactions energy: -338.868 where: short stacking energy: -139.334 Base-Backbone interact. energy: 0.228 local terms energy: -199.885984 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: -86.400 (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: 64 Temperature: 1.350000 Total energy: -561.380457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980457 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.942 local terms energy: -179.699156 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: -86.400 (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: 65 Temperature: 0.900000 Total energy: -968.214202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.214202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.614202 (E_RNA) where: Base-Base interactions energy: -580.419 where: short stacking energy: -289.000 Base-Backbone interact. energy: -1.070 local terms energy: -302.125828 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -884.214623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.214623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.614623 (E_RNA) where: Base-Base interactions energy: -544.970 where: short stacking energy: -248.877 Base-Backbone interact. energy: 0.208 local terms energy: -254.852005 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -84.600 (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: 65 Temperature: 1.000000 Total energy: -899.657680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.657680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.057680 (E_RNA) where: Base-Base interactions energy: -556.134 where: short stacking energy: -254.056 Base-Backbone interact. energy: -0.242 local terms energy: -258.682469 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -69.672 Dist. restrs. and SS energy: -84.600 (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: 65 Temperature: 1.050000 Total energy: -813.455291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.455291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.055291 (E_RNA) where: Base-Base interactions energy: -472.983 where: short stacking energy: -222.339 Base-Backbone interact. energy: -2.125 local terms energy: -251.947685 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -754.924277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.924277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.524277 (E_RNA) where: Base-Base interactions energy: -454.373 where: short stacking energy: -194.128 Base-Backbone interact. energy: 0.533 local terms energy: -214.684205 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -86.400 (S_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: 65 Temperature: 1.150000 Total energy: -691.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.395670 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -174.653 Base-Backbone interact. energy: -1.131 local terms energy: -231.384993 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -81.000 (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: 65 Temperature: 1.200000 Total energy: -709.381776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.381776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.981776 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -187.995 Base-Backbone interact. energy: -1.165 local terms energy: -218.788988 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: -86.400 (S_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: 65 Temperature: 1.250000 Total energy: -565.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832091 (E_RNA) where: Base-Base interactions energy: -310.007 where: short stacking energy: -134.318 Base-Backbone interact. energy: 2.892 local terms energy: -204.716643 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: -54.000 (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: 65 Temperature: 1.300000 Total energy: -578.815537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215537 (E_RNA) where: Base-Base interactions energy: -314.370 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.549 local terms energy: -179.296949 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: -84.600 (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: 65 Temperature: 1.350000 Total energy: -561.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.214841 (E_RNA) where: Base-Base interactions energy: -306.341 where: short stacking energy: -134.803 Base-Backbone interact. energy: 0.180 local terms energy: -169.053398 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: -86.400 (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: -976.500145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.500145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.900145 (E_RNA) where: Base-Base interactions energy: -592.648 where: short stacking energy: -284.041 Base-Backbone interact. energy: -1.777 local terms energy: -297.474651 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -83.653 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -887.439538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.039538 (E_RNA) where: Base-Base interactions energy: -536.218 where: short stacking energy: -236.942 Base-Backbone interact. energy: -1.427 local terms energy: -263.394389 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: -86.400 (S_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: -903.926676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.926676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.526676 (E_RNA) where: Base-Base interactions energy: -562.025 where: short stacking energy: -243.350 Base-Backbone interact. energy: 2.168 local terms energy: -257.670075 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: -86.400 (S_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: -819.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.656805 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -233.449 Base-Backbone interact. energy: -2.518 local terms energy: -257.387973 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: -84.600 (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: 66 Temperature: 1.100000 Total energy: -738.242755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.842755 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -194.959 Base-Backbone interact. energy: -0.992 local terms energy: -231.982673 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -687.347867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.347867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747867 (E_RNA) where: Base-Base interactions energy: -374.262 where: short stacking energy: -168.427 Base-Backbone interact. energy: -1.494 local terms energy: -226.992323 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: -84.600 (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: 66 Temperature: 1.200000 Total energy: -725.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.466525 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.071 local terms energy: -224.517319 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -82.800 (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: 66 Temperature: 1.250000 Total energy: -590.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209144 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -156.514 Base-Backbone interact. energy: 1.977 local terms energy: -186.786730 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -620.956524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.956524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356524 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.706 local terms energy: -203.307152 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: -84.600 (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: 66 Temperature: 1.350000 Total energy: -575.682422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882422 (E_RNA) where: Base-Base interactions energy: -294.746 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.501 local terms energy: -198.637426 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: -82.800 (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: 67 Temperature: 0.900000 Total energy: -976.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.952228 (E_RNA) where: Base-Base interactions energy: -607.002 where: short stacking energy: -290.457 Base-Backbone interact. energy: -0.385 local terms energy: -282.564930 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -893.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.934914 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -240.511 Base-Backbone interact. energy: -1.695 local terms energy: -257.424512 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -887.774980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.774980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.174980 (E_RNA) where: Base-Base interactions energy: -529.577 where: short stacking energy: -234.139 Base-Backbone interact. energy: -0.992 local terms energy: -272.605525 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: -84.600 (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: 67 Temperature: 1.050000 Total energy: -797.608064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.008064 (E_RNA) where: Base-Base interactions energy: -456.559 where: short stacking energy: -224.988 Base-Backbone interact. energy: -1.016 local terms energy: -255.433137 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: -84.600 (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: 67 Temperature: 1.100000 Total energy: -762.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.216215 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -205.676 Base-Backbone interact. energy: 1.246 local terms energy: -249.286513 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -745.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.045047 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -190.948 Base-Backbone interact. energy: -0.371 local terms energy: -230.037110 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: -84.600 (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: 67 Temperature: 1.200000 Total energy: -676.618185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.618185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018185 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.741 local terms energy: -232.898952 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: -84.600 (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: 67 Temperature: 1.250000 Total energy: -676.642452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.642452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242452 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -157.728 Base-Backbone interact. energy: 3.909 local terms energy: -227.911051 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -535.460947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660947 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.777 local terms energy: -172.050671 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: -46.800 (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: 67 Temperature: 1.350000 Total energy: -577.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362310 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -143.688 Base-Backbone interact. energy: 1.380 local terms energy: -192.621592 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: -82.800 (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: 68 Temperature: 0.900000 Total energy: -973.358673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.358673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.958673 (E_RNA) where: Base-Base interactions energy: -580.294 where: short stacking energy: -277.698 Base-Backbone interact. energy: -0.734 local terms energy: -305.931449 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: -86.400 (S_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: 68 Temperature: 0.950000 Total energy: -902.832719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.832719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.432719 (E_RNA) where: Base-Base interactions energy: -547.210 where: short stacking energy: -245.547 Base-Backbone interact. energy: -1.155 local terms energy: -268.068016 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -86.400 (S_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: 68 Temperature: 1.000000 Total energy: -870.532964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.532964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.132964 (E_RNA) where: Base-Base interactions energy: -524.610 where: short stacking energy: -241.337 Base-Backbone interact. energy: -0.457 local terms energy: -259.065259 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: -86.400 (S_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: -785.852638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.852638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.452638 (E_RNA) where: Base-Base interactions energy: -454.800 where: short stacking energy: -215.869 Base-Backbone interact. energy: -0.879 local terms energy: -243.773650 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -783.871480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.871480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.471480 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.664 local terms energy: -249.782908 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -721.439945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.439945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.839945 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -205.512 Base-Backbone interact. energy: -1.347 local terms energy: -235.904842 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: -84.600 (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: 68 Temperature: 1.200000 Total energy: -674.170281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.170281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770281 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -180.067 Base-Backbone interact. energy: 1.395 local terms energy: -219.712279 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -596.956988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756988 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -158.244 Base-Backbone interact. energy: -1.382 local terms energy: -193.348140 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: -79.200 (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: 68 Temperature: 1.300000 Total energy: -569.165830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765830 (E_RNA) where: Base-Base interactions energy: -278.833 where: short stacking energy: -113.349 Base-Backbone interact. energy: -1.367 local terms energy: -202.566230 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: -86.400 (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: 68 Temperature: 1.350000 Total energy: -482.189315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.189315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989315 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -128.415 Base-Backbone interact. energy: 0.188 local terms energy: -180.435325 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: -52.200 (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: 69 Temperature: 0.900000 Total energy: -959.318122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.318122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.918122 (E_RNA) where: Base-Base interactions energy: -581.600 where: short stacking energy: -271.183 Base-Backbone interact. energy: -0.891 local terms energy: -290.427248 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -82.819 Dist. restrs. and SS energy: -86.400 (S_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: 69 Temperature: 0.950000 Total energy: -896.315030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.315030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.515030 (E_RNA) where: Base-Base interactions energy: -546.094 where: short stacking energy: -227.498 Base-Backbone interact. energy: -1.133 local terms energy: -266.287696 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -885.611925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.611925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.211925 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -239.352 Base-Backbone interact. energy: -1.808 local terms energy: -258.450863 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: -86.400 (S_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: 69 Temperature: 1.050000 Total energy: -852.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.191308 (E_RNA) where: Base-Base interactions energy: -515.670 where: short stacking energy: -240.392 Base-Backbone interact. energy: 1.882 local terms energy: -252.403319 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: -86.400 (S_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: 69 Temperature: 1.100000 Total energy: -791.155331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.155331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.355331 (E_RNA) where: Base-Base interactions energy: -467.598 where: short stacking energy: -214.750 Base-Backbone interact. energy: 0.202 local terms energy: -240.959278 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: -82.800 (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: 69 Temperature: 1.150000 Total energy: -698.415073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.415073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615073 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -197.228 Base-Backbone interact. energy: -1.574 local terms energy: -220.556949 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -82.800 (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: 69 Temperature: 1.200000 Total energy: -679.706330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.706330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306330 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -181.164 Base-Backbone interact. energy: 0.689 local terms energy: -226.545333 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -587.236250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236250 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -158.113 Base-Backbone interact. energy: -2.706 local terms energy: -175.366466 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: -81.000 (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: 69 Temperature: 1.300000 Total energy: -608.801241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201241 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -146.963 Base-Backbone interact. energy: -1.953 local terms energy: -204.886112 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: -84.600 (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: 69 Temperature: 1.350000 Total energy: -482.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.435769 (E_RNA) where: Base-Base interactions energy: -265.806 where: short stacking energy: -115.342 Base-Backbone interact. energy: 1.513 local terms energy: -164.142657 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: -54.000 (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: 70 Temperature: 0.900000 Total energy: -995.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.277035 (E_RNA) where: Base-Base interactions energy: -590.888 where: short stacking energy: -288.525 Base-Backbone interact. energy: -0.641 local terms energy: -317.748639 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -86.400 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -921.168638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.168638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.768638 (E_RNA) where: Base-Base interactions energy: -561.448 where: short stacking energy: -262.347 Base-Backbone interact. energy: -1.011 local terms energy: -272.310329 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -892.684748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.684748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284748 (E_RNA) where: Base-Base interactions energy: -533.028 where: short stacking energy: -249.681 Base-Backbone interact. energy: -0.265 local terms energy: -272.992063 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -855.545837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.545837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.945837 (E_RNA) where: Base-Base interactions energy: -515.571 where: short stacking energy: -241.262 Base-Backbone interact. energy: 0.453 local terms energy: -255.828406 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: -84.600 (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: 70 Temperature: 1.100000 Total energy: -775.265013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.465013 (E_RNA) where: Base-Base interactions energy: -464.348 where: short stacking energy: -210.420 Base-Backbone interact. energy: 0.208 local terms energy: -228.325194 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -82.800 (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: 70 Temperature: 1.150000 Total energy: -711.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658014 (E_RNA) where: Base-Base interactions energy: -385.942 where: short stacking energy: -184.427 Base-Backbone interact. energy: -0.640 local terms energy: -238.075758 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: -86.400 (S_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: 70 Temperature: 1.200000 Total energy: -690.896150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.896150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096150 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -171.174 Base-Backbone interact. energy: 0.334 local terms energy: -216.729093 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: -82.800 (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: 70 Temperature: 1.250000 Total energy: -607.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.113406 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -142.163 Base-Backbone interact. energy: 0.805 local terms energy: -196.028035 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: -84.600 (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: 70 Temperature: 1.300000 Total energy: -607.576534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576534 (E_RNA) where: Base-Base interactions energy: -323.546 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.154 local terms energy: -202.876665 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: -81.000 (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: 70 Temperature: 1.350000 Total energy: -477.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.587160 (E_RNA) where: Base-Base interactions energy: -244.054 where: short stacking energy: -114.440 Base-Backbone interact. energy: -1.470 local terms energy: -180.062778 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: -52.200 (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: 71 Temperature: 0.900000 Total energy: -987.290810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.890810 (E_RNA) where: Base-Base interactions energy: -604.525 where: short stacking energy: -284.400 Base-Backbone interact. energy: 0.202 local terms energy: -296.567366 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: -86.400 (S_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: 71 Temperature: 0.950000 Total energy: -921.139791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.139791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.539791 (E_RNA) where: Base-Base interactions energy: -563.927 where: short stacking energy: -248.627 Base-Backbone interact. energy: -1.551 local terms energy: -271.061419 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: -84.600 (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: 71 Temperature: 1.000000 Total energy: -882.427772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.427772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.027772 (E_RNA) where: Base-Base interactions energy: -513.719 where: short stacking energy: -251.608 Base-Backbone interact. energy: -1.602 local terms energy: -280.706859 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -858.267179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.267179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.267179 (E_RNA) where: Base-Base interactions energy: -508.609 where: short stacking energy: -249.262 Base-Backbone interact. energy: -2.437 local terms energy: -266.221184 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: -81.000 (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: -756.110825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.110825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.510825 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -200.634 Base-Backbone interact. energy: 0.134 local terms energy: -218.932568 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: -84.600 (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: 71 Temperature: 1.150000 Total energy: -710.019184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.019184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.419184 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -184.648 Base-Backbone interact. energy: -0.628 local terms energy: -229.394071 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -84.600 (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: 71 Temperature: 1.200000 Total energy: -704.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.419866 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -186.423 Base-Backbone interact. energy: -1.377 local terms energy: -227.801805 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -649.089230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.089230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689230 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -167.707 Base-Backbone interact. energy: 0.538 local terms energy: -206.867040 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: -86.400 (S_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: 71 Temperature: 1.300000 Total energy: -587.057277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257277 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.854 local terms energy: -196.476155 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: -82.800 (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: 71 Temperature: 1.350000 Total energy: -521.637778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.637778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.837778 (E_RNA) where: Base-Base interactions energy: -290.458 where: short stacking energy: -147.394 Base-Backbone interact. energy: -1.667 local terms energy: -182.712451 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: -46.800 (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: 72 Temperature: 0.900000 Total energy: -974.347405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.347405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.947405 (E_RNA) where: Base-Base interactions energy: -582.339 where: short stacking energy: -289.986 Base-Backbone interact. energy: -0.585 local terms energy: -305.023210 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -86.400 (S_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: 72 Temperature: 0.950000 Total energy: -907.388304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.388304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.588304 (E_RNA) where: Base-Base interactions energy: -542.698 where: short stacking energy: -255.208 Base-Backbone interact. energy: -1.774 local terms energy: -280.116816 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -82.800 (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: 72 Temperature: 1.000000 Total energy: -894.391349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.391349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.991349 (E_RNA) where: Base-Base interactions energy: -519.879 where: short stacking energy: -261.217 Base-Backbone interact. energy: -1.856 local terms energy: -286.256782 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -81.692 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -832.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.255317 (E_RNA) where: Base-Base interactions energy: -493.988 where: short stacking energy: -216.781 Base-Backbone interact. energy: 0.403 local terms energy: -252.670541 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: -86.400 (S_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: 72 Temperature: 1.100000 Total energy: -752.009366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.009366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.609366 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -196.979 Base-Backbone interact. energy: 2.253 local terms energy: -226.509607 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: -86.400 (S_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: 72 Temperature: 1.150000 Total energy: -769.530118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.530118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.730118 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -219.037 Base-Backbone interact. energy: 1.688 local terms energy: -239.445210 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: -82.800 (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: 72 Temperature: 1.200000 Total energy: -729.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.481735 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.904 local terms energy: -231.408166 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -636.746289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.746289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146289 (E_RNA) where: Base-Base interactions energy: -339.360 where: short stacking energy: -151.620 Base-Backbone interact. energy: -1.219 local terms energy: -211.566765 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: -84.600 (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: 72 Temperature: 1.300000 Total energy: -576.190705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.590705 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -142.644 Base-Backbone interact. energy: 1.039 local terms energy: -180.370927 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: -84.600 (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: 72 Temperature: 1.350000 Total energy: -507.811146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211146 (E_RNA) where: Base-Base interactions energy: -288.108 where: short stacking energy: -133.232 Base-Backbone interact. energy: -1.281 local terms energy: -169.822630 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -20.793 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: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -963.852384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.852384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.452384 (E_RNA) where: Base-Base interactions energy: -604.901 where: short stacking energy: -292.861 Base-Backbone interact. energy: -1.322 local terms energy: -271.229059 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -85.045 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -912.146926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.146926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.546926 (E_RNA) where: Base-Base interactions energy: -556.941 where: short stacking energy: -253.365 Base-Backbone interact. energy: 1.362 local terms energy: -271.967948 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: -84.600 (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: 73 Temperature: 1.000000 Total energy: -854.077909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.077909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.677909 (E_RNA) where: Base-Base interactions energy: -500.104 where: short stacking energy: -241.535 Base-Backbone interact. energy: -1.868 local terms energy: -265.705735 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -825.023059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.423059 (E_RNA) where: Base-Base interactions energy: -491.784 where: short stacking energy: -222.393 Base-Backbone interact. energy: -0.421 local terms energy: -248.218456 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: -84.600 (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: 73 Temperature: 1.100000 Total energy: -767.445262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.445262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645262 (E_RNA) where: Base-Base interactions energy: -455.769 where: short stacking energy: -194.039 Base-Backbone interact. energy: -4.432 local terms energy: -224.444085 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: -82.800 (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: 73 Temperature: 1.150000 Total energy: -766.369863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.369863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.769863 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -211.625 Base-Backbone interact. energy: -0.570 local terms energy: -237.555313 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: -84.600 (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: 73 Temperature: 1.200000 Total energy: -729.228426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.228426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.828426 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -203.509 Base-Backbone interact. energy: -0.673 local terms energy: -228.568003 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -646.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514755 (E_RNA) where: Base-Base interactions energy: -356.300 where: short stacking energy: -149.821 Base-Backbone interact. energy: 0.284 local terms energy: -205.498181 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: -84.600 (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: 73 Temperature: 1.300000 Total energy: -616.991799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.991799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.591799 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.978 local terms energy: -206.459407 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -86.400 (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: 73 Temperature: 1.350000 Total energy: -498.095757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695757 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -118.734 Base-Backbone interact. energy: 1.141 local terms energy: -198.928640 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: -50.400 (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: 74 Temperature: 0.900000 Total energy: -946.248032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.248032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.848032 (E_RNA) where: Base-Base interactions energy: -567.773 where: short stacking energy: -260.518 Base-Backbone interact. energy: -0.751 local terms energy: -291.323749 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: -86.400 (S_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: 74 Temperature: 0.950000 Total energy: -934.093253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.093253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.693253 (E_RNA) where: Base-Base interactions energy: -583.360 where: short stacking energy: -241.148 Base-Backbone interact. energy: -0.401 local terms energy: -263.932657 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -850.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.286419 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -254.996 Base-Backbone interact. energy: 2.698 local terms energy: -288.089567 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -805.474415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.474415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074415 (E_RNA) where: Base-Base interactions energy: -477.705 where: short stacking energy: -219.994 Base-Backbone interact. energy: -1.025 local terms energy: -240.344648 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -86.400 (S_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: 74 Temperature: 1.100000 Total energy: -743.587340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.587340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.987340 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -190.086 Base-Backbone interact. energy: -1.258 local terms energy: -213.851319 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -84.600 (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: 74 Temperature: 1.150000 Total energy: -766.745637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.745637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.145637 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -211.351 Base-Backbone interact. energy: 1.004 local terms energy: -237.120674 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -84.600 (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: 74 Temperature: 1.200000 Total energy: -711.516713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.516713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.916713 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.408 local terms energy: -220.669916 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: -84.600 (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: 74 Temperature: 1.250000 Total energy: -670.027057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.027057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427057 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.599 local terms energy: -206.193674 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -84.600 (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: 74 Temperature: 1.300000 Total energy: -612.255292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855292 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -163.151 Base-Backbone interact. energy: -1.232 local terms energy: -190.183449 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: -86.400 (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: 74 Temperature: 1.350000 Total energy: -513.948581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.948581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348581 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -130.391 Base-Backbone interact. energy: 1.767 local terms energy: -188.089214 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -22.842 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -962.984826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.984826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.584826 (E_RNA) where: Base-Base interactions energy: -585.211 where: short stacking energy: -270.271 Base-Backbone interact. energy: 3.155 local terms energy: -294.528825 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: -86.400 (S_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: 75 Temperature: 0.950000 Total energy: -916.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.202150 (E_RNA) where: Base-Base interactions energy: -553.367 where: short stacking energy: -240.456 Base-Backbone interact. energy: 0.581 local terms energy: -277.415763 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -847.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.151719 (E_RNA) where: Base-Base interactions energy: -500.173 where: short stacking energy: -254.945 Base-Backbone interact. energy: -0.439 local terms energy: -260.539830 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -819.863641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.863641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.063641 (E_RNA) where: Base-Base interactions energy: -502.067 where: short stacking energy: -203.122 Base-Backbone interact. energy: 0.208 local terms energy: -235.204630 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: -82.800 (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: 75 Temperature: 1.100000 Total energy: -765.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.749435 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -203.804 Base-Backbone interact. energy: -1.139 local terms energy: -233.056586 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: -84.600 (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: 75 Temperature: 1.150000 Total energy: -770.570335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.570335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.170335 (E_RNA) where: Base-Base interactions energy: -456.606 where: short stacking energy: -218.768 Base-Backbone interact. energy: 1.237 local terms energy: -228.801612 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -680.921785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.921785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321785 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.773 local terms energy: -216.778153 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: -84.600 (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: 75 Temperature: 1.250000 Total energy: -625.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708591 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -147.190 Base-Backbone interact. energy: -1.600 local terms energy: -202.599826 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: -84.600 (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: 75 Temperature: 1.300000 Total energy: -656.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695681 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -156.573 Base-Backbone interact. energy: -1.462 local terms energy: -204.188884 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: -81.000 (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: 75 Temperature: 1.350000 Total energy: -480.597506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797506 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -117.469 Base-Backbone interact. energy: 0.701 local terms energy: -155.961600 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: -46.800 (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: 76 Temperature: 0.900000 Total energy: -956.263713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.263713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.663713 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -273.070 Base-Backbone interact. energy: -2.059 local terms energy: -288.519917 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 0.950000 Total energy: -920.495513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.495513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.895513 (E_RNA) where: Base-Base interactions energy: -559.034 where: short stacking energy: -260.051 Base-Backbone interact. energy: 1.277 local terms energy: -278.138993 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 1.000000 Total energy: -863.828107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.828107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.228107 (E_RNA) where: Base-Base interactions energy: -510.056 where: short stacking energy: -248.231 Base-Backbone interact. energy: -1.131 local terms energy: -268.040779 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 1.050000 Total energy: -810.994834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.994834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.394834 (E_RNA) where: Base-Base interactions energy: -490.006 where: short stacking energy: -216.722 Base-Backbone interact. energy: 0.473 local terms energy: -236.862121 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 1.100000 Total energy: -804.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.334307 (E_RNA) where: Base-Base interactions energy: -459.459 where: short stacking energy: -218.961 Base-Backbone interact. energy: -1.094 local terms energy: -257.781049 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -724.379024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.379024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.979024 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.869 local terms energy: -223.846908 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -700.392990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.392990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792990 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -165.194 Base-Backbone interact. energy: -1.025 local terms energy: -219.855361 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 1.250000 Total energy: -650.170346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.170346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170346 (E_RNA) where: Base-Base interactions energy: -361.525 where: short stacking energy: -166.379 Base-Backbone interact. energy: 1.054 local terms energy: -208.699156 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: -81.000 (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: 76 Temperature: 1.300000 Total energy: -595.264428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664428 (E_RNA) where: Base-Base interactions energy: -326.976 where: short stacking energy: -139.068 Base-Backbone interact. energy: -1.282 local terms energy: -182.406047 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: -84.600 (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: 76 Temperature: 1.350000 Total energy: -480.814306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614306 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.741 local terms energy: -163.146436 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: -52.200 (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: 77 Temperature: 0.900000 Total energy: -947.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.406601 (E_RNA) where: Base-Base interactions energy: -568.598 where: short stacking energy: -266.683 Base-Backbone interact. energy: -1.208 local terms energy: -291.600658 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -909.958186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.958186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.558186 (E_RNA) where: Base-Base interactions energy: -542.527 where: short stacking energy: -258.164 Base-Backbone interact. energy: 0.662 local terms energy: -281.693321 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -868.372137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.372137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.972137 (E_RNA) where: Base-Base interactions energy: -522.825 where: short stacking energy: -248.265 Base-Backbone interact. energy: 0.205 local terms energy: -259.351582 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -839.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.140530 (E_RNA) where: Base-Base interactions energy: -481.937 where: short stacking energy: -249.527 Base-Backbone interact. energy: -0.682 local terms energy: -270.521426 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -774.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.326802 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -211.174 Base-Backbone interact. energy: -2.044 local terms energy: -234.754919 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -84.600 (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: 77 Temperature: 1.150000 Total energy: -710.106559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.106559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.706559 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -168.838 Base-Backbone interact. energy: 0.802 local terms energy: -225.202744 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -697.470941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.470941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870941 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -176.403 Base-Backbone interact. energy: 0.791 local terms energy: -226.708392 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: -84.600 (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: 77 Temperature: 1.250000 Total energy: -649.003097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.003097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603097 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.639 local terms energy: -206.035307 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: -86.400 (S_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: 77 Temperature: 1.300000 Total energy: -627.364478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.364478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764478 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.427 local terms energy: -184.190456 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: -84.600 (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: 77 Temperature: 1.350000 Total energy: -464.270689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.270689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.870689 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -107.073 Base-Backbone interact. energy: -1.497 local terms energy: -155.814619 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -5.342 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -970.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.703686 (E_RNA) where: Base-Base interactions energy: -584.963 where: short stacking energy: -278.513 Base-Backbone interact. energy: -0.779 local terms energy: -297.961646 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: -86.400 (S_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: 78 Temperature: 0.950000 Total energy: -927.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.608485 (E_RNA) where: Base-Base interactions energy: -563.224 where: short stacking energy: -254.640 Base-Backbone interact. energy: 1.130 local terms energy: -282.514475 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -82.800 (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: 78 Temperature: 1.000000 Total energy: -875.505915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.505915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.105915 (E_RNA) where: Base-Base interactions energy: -512.388 where: short stacking energy: -249.543 Base-Backbone interact. energy: -0.157 local terms energy: -276.561433 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -838.290661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.290661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.890661 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -234.704 Base-Backbone interact. energy: -1.336 local terms energy: -255.160598 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -801.916469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.916469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.316469 (E_RNA) where: Base-Base interactions energy: -467.453 where: short stacking energy: -204.683 Base-Backbone interact. energy: -1.085 local terms energy: -248.779064 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: -84.600 (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: 78 Temperature: 1.150000 Total energy: -714.330076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.330076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.530076 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -191.618 Base-Backbone interact. energy: -1.364 local terms energy: -241.722431 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: -82.800 (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: 78 Temperature: 1.200000 Total energy: -713.542351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.542351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.142351 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -187.251 Base-Backbone interact. energy: -0.945 local terms energy: -207.747148 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -639.289450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.289450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889450 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -160.789 Base-Backbone interact. energy: 1.663 local terms energy: -202.421325 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -611.816129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.816129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.216129 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -143.593 Base-Backbone interact. energy: 0.247 local terms energy: -190.210051 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: -84.600 (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: 78 Temperature: 1.350000 Total energy: -477.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.024249 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -112.683 Base-Backbone interact. energy: 2.461 local terms energy: -176.105731 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: -52.200 (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: 79 Temperature: 0.900000 Total energy: -973.409708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.409708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.809708 (E_RNA) where: Base-Base interactions energy: -610.316 where: short stacking energy: -295.493 Base-Backbone interact. energy: -0.332 local terms energy: -278.161695 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: -84.600 (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: 79 Temperature: 0.950000 Total energy: -925.474874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.474874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.074874 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -256.949 Base-Backbone interact. energy: 3.155 local terms energy: -285.546285 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -897.633548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.633548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.033548 (E_RNA) where: Base-Base interactions energy: -529.424 where: short stacking energy: -252.097 Base-Backbone interact. energy: -0.638 local terms energy: -282.971936 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: -84.600 (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: 79 Temperature: 1.050000 Total energy: -850.362918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.362918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.762918 (E_RNA) where: Base-Base interactions energy: -504.978 where: short stacking energy: -222.272 Base-Backbone interact. energy: 1.408 local terms energy: -262.192987 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: -84.600 (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: 79 Temperature: 1.100000 Total energy: -801.750714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.750714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.150714 (E_RNA) where: Base-Base interactions energy: -467.426 where: short stacking energy: -217.102 Base-Backbone interact. energy: -1.675 local terms energy: -248.049545 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: -84.600 (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: 79 Temperature: 1.150000 Total energy: -728.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.983102 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -186.589 Base-Backbone interact. energy: 0.215 local terms energy: -218.016470 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -688.928686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.928686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528686 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -165.743 Base-Backbone interact. energy: 1.133 local terms energy: -217.145624 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -623.873420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.873420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473420 (E_RNA) where: Base-Base interactions energy: -319.121 where: short stacking energy: -159.285 Base-Backbone interact. energy: -1.212 local terms energy: -217.139969 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -676.043275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.043275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643275 (E_RNA) where: Base-Base interactions energy: -374.527 where: short stacking energy: -169.771 Base-Backbone interact. energy: 2.109 local terms energy: -217.224938 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -86.400 (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: 79 Temperature: 1.350000 Total energy: -472.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.883420 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -123.046 Base-Backbone interact. energy: -2.068 local terms energy: -164.889040 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -7.924 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -973.409282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.409282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.809282 (E_RNA) where: Base-Base interactions energy: -577.923 where: short stacking energy: -273.201 Base-Backbone interact. energy: -0.460 local terms energy: -310.426995 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: -84.600 (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: 80 Temperature: 0.950000 Total energy: -938.159069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.159069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.759069 (E_RNA) where: Base-Base interactions energy: -572.299 where: short stacking energy: -267.623 Base-Backbone interact. energy: -0.114 local terms energy: -279.346338 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -905.298993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.298993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.898993 (E_RNA) where: Base-Base interactions energy: -535.918 where: short stacking energy: -262.034 Base-Backbone interact. energy: -0.187 local terms energy: -282.794385 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: -86.400 (S_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: 80 Temperature: 1.050000 Total energy: -838.501732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.501732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.101732 (E_RNA) where: Base-Base interactions energy: -493.291 where: short stacking energy: -242.789 Base-Backbone interact. energy: -1.008 local terms energy: -257.802558 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: -86.400 (S_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: 80 Temperature: 1.100000 Total energy: -813.395733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.395733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.795733 (E_RNA) where: Base-Base interactions energy: -477.366 where: short stacking energy: -228.372 Base-Backbone interact. energy: 0.154 local terms energy: -251.584106 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: -84.600 (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: 80 Temperature: 1.150000 Total energy: -749.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.610122 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -209.437 Base-Backbone interact. energy: -1.793 local terms energy: -235.244447 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: -84.600 (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: 80 Temperature: 1.200000 Total energy: -696.296344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.296344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.896344 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -174.986 Base-Backbone interact. energy: -1.159 local terms energy: -206.928396 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: -86.400 (S_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: 80 Temperature: 1.250000 Total energy: -593.367155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967155 (E_RNA) where: Base-Base interactions energy: -321.064 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.470 local terms energy: -185.433780 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -599.015800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015800 (E_RNA) where: Base-Base interactions energy: -310.172 where: short stacking energy: -149.926 Base-Backbone interact. energy: -1.019 local terms energy: -206.824391 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: -81.000 (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: 80 Temperature: 1.350000 Total energy: -515.141610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.341610 (E_RNA) where: Base-Base interactions energy: -281.577 where: short stacking energy: -109.009 Base-Backbone interact. energy: 0.921 local terms energy: -151.685711 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: -82.800 (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: 81 Temperature: 0.900000 Total energy: -967.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.820258 (E_RNA) where: Base-Base interactions energy: -616.211 where: short stacking energy: -279.784 Base-Backbone interact. energy: 0.034 local terms energy: -264.643251 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: -86.400 (S_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: 81 Temperature: 0.950000 Total energy: -917.474350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.474350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.874350 (E_RNA) where: Base-Base interactions energy: -553.037 where: short stacking energy: -274.324 Base-Backbone interact. energy: 0.126 local terms energy: -279.963075 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -882.153035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.153035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.753035 (E_RNA) where: Base-Base interactions energy: -516.623 where: short stacking energy: -240.799 Base-Backbone interact. energy: -0.432 local terms energy: -278.697921 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -864.435237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.435237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.835237 (E_RNA) where: Base-Base interactions energy: -510.627 where: short stacking energy: -239.817 Base-Backbone interact. energy: 1.208 local terms energy: -270.416116 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: -84.600 (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: 81 Temperature: 1.100000 Total energy: -805.558434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.558434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.958434 (E_RNA) where: Base-Base interactions energy: -468.682 where: short stacking energy: -221.757 Base-Backbone interact. energy: 0.433 local terms energy: -252.709422 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: -84.600 (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: 81 Temperature: 1.150000 Total energy: -750.442059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.442059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.842059 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -200.404 Base-Backbone interact. energy: -0.719 local terms energy: -234.700852 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: -84.600 (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: 81 Temperature: 1.200000 Total energy: -682.574334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.574334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774334 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.264 local terms energy: -218.786458 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -82.800 (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: 81 Temperature: 1.250000 Total energy: -603.453022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453022 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -159.943 Base-Backbone interact. energy: 0.572 local terms energy: -189.896608 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: -81.000 (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: 81 Temperature: 1.300000 Total energy: -574.500795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.700795 (E_RNA) where: Base-Base interactions energy: -325.359 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.279 local terms energy: -166.061825 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: -82.800 (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: 81 Temperature: 1.350000 Total energy: -533.932230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.532230 (E_RNA) where: Base-Base interactions energy: -273.173 where: short stacking energy: -117.747 Base-Backbone interact. energy: 0.040 local terms energy: -174.398754 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: -86.400 (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: 82 Temperature: 0.900000 Total energy: -977.721935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.321935 (E_RNA) where: Base-Base interactions energy: -598.014 where: short stacking energy: -275.010 Base-Backbone interact. energy: -0.180 local terms energy: -293.127631 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: -86.400 (S_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: 82 Temperature: 0.950000 Total energy: -934.245300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.245300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.845300 (E_RNA) where: Base-Base interactions energy: -566.643 where: short stacking energy: -285.502 Base-Backbone interact. energy: 0.286 local terms energy: -281.488291 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -856.591569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.591569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.791569 (E_RNA) where: Base-Base interactions energy: -514.289 where: short stacking energy: -263.873 Base-Backbone interact. energy: -1.752 local terms energy: -257.750537 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -835.634583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.634583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.234583 (E_RNA) where: Base-Base interactions energy: -501.725 where: short stacking energy: -239.174 Base-Backbone interact. energy: -0.760 local terms energy: -246.749436 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: -86.400 (S_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: 82 Temperature: 1.100000 Total energy: -793.824082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.824082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.424082 (E_RNA) where: Base-Base interactions energy: -452.012 where: short stacking energy: -210.053 Base-Backbone interact. energy: -1.121 local terms energy: -254.290615 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -713.051668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.251668 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -196.546 Base-Backbone interact. energy: 0.065 local terms energy: -215.136064 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: -82.800 (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: 82 Temperature: 1.200000 Total energy: -698.209892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.209892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.809892 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -161.121 Base-Backbone interact. energy: -1.434 local terms energy: -221.869911 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -637.629204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.629204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029204 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -155.389 Base-Backbone interact. energy: -2.080 local terms energy: -215.955898 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: -84.600 (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: 82 Temperature: 1.300000 Total energy: -592.738481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.738481 (E_RNA) where: Base-Base interactions energy: -306.645 where: short stacking energy: -139.281 Base-Backbone interact. energy: -1.105 local terms energy: -203.987919 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: -81.000 (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: 82 Temperature: 1.350000 Total energy: -530.360252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.960252 (E_RNA) where: Base-Base interactions energy: -285.807 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.112 local terms energy: -158.040730 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: -86.400 (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: 83 Temperature: 0.900000 Total energy: -950.738215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.738215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.338215 (E_RNA) where: Base-Base interactions energy: -577.270 where: short stacking energy: -269.023 Base-Backbone interact. energy: 2.055 local terms energy: -289.123181 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: -86.400 (S_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: 83 Temperature: 0.950000 Total energy: -916.594599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.594599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.994599 (E_RNA) where: Base-Base interactions energy: -556.886 where: short stacking energy: -271.555 Base-Backbone interact. energy: -1.092 local terms energy: -274.016705 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -84.600 (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: 83 Temperature: 1.000000 Total energy: -851.645936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.645936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.245936 (E_RNA) where: Base-Base interactions energy: -491.577 where: short stacking energy: -250.699 Base-Backbone interact. energy: 0.821 local terms energy: -274.490290 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -871.390557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.390557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.990557 (E_RNA) where: Base-Base interactions energy: -516.695 where: short stacking energy: -226.157 Base-Backbone interact. energy: -1.803 local terms energy: -266.492536 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -86.400 (S_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: 83 Temperature: 1.100000 Total energy: -842.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.618477 (E_RNA) where: Base-Base interactions energy: -504.345 where: short stacking energy: -227.021 Base-Backbone interact. energy: -0.231 local terms energy: -257.041883 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: -81.000 (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: 83 Temperature: 1.150000 Total energy: -729.388379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.388379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.988379 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -181.475 Base-Backbone interact. energy: 0.040 local terms energy: -233.014990 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -628.775827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.775827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975827 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -162.957 Base-Backbone interact. energy: 1.434 local terms energy: -211.760638 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: -82.800 (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: 83 Temperature: 1.250000 Total energy: -619.644066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.644066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244066 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -138.092 Base-Backbone interact. energy: 0.174 local terms energy: -199.118304 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -577.992476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392476 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -142.200 Base-Backbone interact. energy: -1.081 local terms energy: -181.322402 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: -84.600 (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: 83 Temperature: 1.350000 Total energy: -533.709402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.909402 (E_RNA) where: Base-Base interactions energy: -278.884 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.428 local terms energy: -171.596995 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: -82.800 (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: 84 Temperature: 0.900000 Total energy: -928.340939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.340939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.940939 (E_RNA) where: Base-Base interactions energy: -555.370 where: short stacking energy: -259.797 Base-Backbone interact. energy: -1.809 local terms energy: -284.762393 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: -86.400 (S_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: 84 Temperature: 0.950000 Total energy: -906.137537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.137537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.537537 (E_RNA) where: Base-Base interactions energy: -551.042 where: short stacking energy: -244.574 Base-Backbone interact. energy: -1.108 local terms energy: -269.387606 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: -84.600 (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: 84 Temperature: 1.000000 Total energy: -866.512478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.912478 (E_RNA) where: Base-Base interactions energy: -497.205 where: short stacking energy: -255.685 Base-Backbone interact. energy: -1.110 local terms energy: -283.596729 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: -84.600 (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: 84 Temperature: 1.050000 Total energy: -830.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.270714 (E_RNA) where: Base-Base interactions energy: -489.950 where: short stacking energy: -216.204 Base-Backbone interact. energy: -0.582 local terms energy: -253.738437 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -86.400 (S_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: 84 Temperature: 1.100000 Total energy: -806.438855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.438855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.638855 (E_RNA) where: Base-Base interactions energy: -487.479 where: short stacking energy: -200.655 Base-Backbone interact. energy: -0.950 local terms energy: -235.209846 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: -82.800 (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: 84 Temperature: 1.150000 Total energy: -726.548209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.548209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.148209 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -199.028 Base-Backbone interact. energy: -1.070 local terms energy: -220.015387 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -657.627973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.627973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027973 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.594 local terms energy: -223.256987 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: -84.600 (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: 84 Temperature: 1.250000 Total energy: -629.520982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720982 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -158.793 Base-Backbone interact. energy: 2.211 local terms energy: -205.481213 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: -82.800 (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: 84 Temperature: 1.300000 Total energy: -577.118770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718770 (E_RNA) where: Base-Base interactions energy: -298.637 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.714 local terms energy: -191.367487 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: -86.400 (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: 84 Temperature: 1.350000 Total energy: -565.549313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749313 (E_RNA) where: Base-Base interactions energy: -308.886 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.026 local terms energy: -173.837122 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: -82.800 (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: 85 Temperature: 0.900000 Total energy: -969.372354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.372354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.972354 (E_RNA) where: Base-Base interactions energy: -593.650 where: short stacking energy: -277.304 Base-Backbone interact. energy: 0.283 local terms energy: -289.606066 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: -86.400 (S_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: 85 Temperature: 0.950000 Total energy: -916.866916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.866916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.266916 (E_RNA) where: Base-Base interactions energy: -549.904 where: short stacking energy: -260.743 Base-Backbone interact. energy: 2.486 local terms energy: -284.848828 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: -84.600 (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: 85 Temperature: 1.000000 Total energy: -846.984898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.984898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.384898 (E_RNA) where: Base-Base interactions energy: -491.737 where: short stacking energy: -239.093 Base-Backbone interact. energy: -0.609 local terms energy: -270.038422 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: -84.600 (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: 85 Temperature: 1.050000 Total energy: -832.618435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.618435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.218435 (E_RNA) where: Base-Base interactions energy: -494.169 where: short stacking energy: -215.398 Base-Backbone interact. energy: -0.052 local terms energy: -251.997055 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -86.400 (S_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: -824.219424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.219424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.619424 (E_RNA) where: Base-Base interactions energy: -489.232 where: short stacking energy: -222.283 Base-Backbone interact. energy: -1.555 local terms energy: -248.832372 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: -84.600 (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: 85 Temperature: 1.150000 Total energy: -751.620154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.620154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820154 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -190.732 Base-Backbone interact. energy: 3.804 local terms energy: -228.221148 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -82.800 (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: 85 Temperature: 1.200000 Total energy: -672.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084486 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.906 local terms energy: -220.041085 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: -84.600 (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: 85 Temperature: 1.250000 Total energy: -649.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992728 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -162.531 Base-Backbone interact. energy: 0.768 local terms energy: -186.609526 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: -81.000 (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: 85 Temperature: 1.300000 Total energy: -591.759975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159975 (E_RNA) where: Base-Base interactions energy: -329.340 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.226 local terms energy: -177.593766 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: -84.600 (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: 85 Temperature: 1.350000 Total energy: -560.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854324 (E_RNA) where: Base-Base interactions energy: -292.057 where: short stacking energy: -136.412 Base-Backbone interact. energy: 0.433 local terms energy: -184.229960 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: -84.600 (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: 86 Temperature: 0.900000 Total energy: -977.802351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.802351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.402351 (E_RNA) where: Base-Base interactions energy: -598.703 where: short stacking energy: -287.076 Base-Backbone interact. energy: 1.064 local terms energy: -293.763169 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -82.050 Dist. restrs. and SS energy: -86.400 (S_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: 86 Temperature: 0.950000 Total energy: -926.833206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.833206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.433206 (E_RNA) where: Base-Base interactions energy: -564.710 where: short stacking energy: -261.990 Base-Backbone interact. energy: 0.241 local terms energy: -275.963557 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -881.393576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.393576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.993576 (E_RNA) where: Base-Base interactions energy: -529.259 where: short stacking energy: -244.986 Base-Backbone interact. energy: -0.778 local terms energy: -264.956702 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -86.400 (S_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: 86 Temperature: 1.050000 Total energy: -835.010403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.010403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.410403 (E_RNA) where: Base-Base interactions energy: -496.138 where: short stacking energy: -241.781 Base-Backbone interact. energy: -1.184 local terms energy: -253.088950 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: -84.600 (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: 86 Temperature: 1.100000 Total energy: -818.821652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.821652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.221652 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -213.353 Base-Backbone interact. energy: -1.067 local terms energy: -246.094260 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: -84.600 (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: 86 Temperature: 1.150000 Total energy: -726.164618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.164618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.564618 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.497 local terms energy: -232.689343 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -84.600 (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: 86 Temperature: 1.200000 Total energy: -677.167498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.167498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167498 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -167.766 Base-Backbone interact. energy: 0.239 local terms energy: -225.316351 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -81.000 (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: 86 Temperature: 1.250000 Total energy: -625.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.488172 (E_RNA) where: Base-Base interactions energy: -346.044 where: short stacking energy: -179.908 Base-Backbone interact. energy: -0.530 local terms energy: -193.913744 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -84.600 (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: 86 Temperature: 1.300000 Total energy: -586.528532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128532 (E_RNA) where: Base-Base interactions energy: -313.555 where: short stacking energy: -139.853 Base-Backbone interact. energy: 0.578 local terms energy: -187.151674 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: -86.400 (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: -578.140911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.740911 (E_RNA) where: Base-Base interactions energy: -313.295 where: short stacking energy: -135.811 Base-Backbone interact. energy: 1.348 local terms energy: -179.793993 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: -86.400 (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: 87 Temperature: 0.900000 Total energy: -949.266122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.666122 (E_RNA) where: Base-Base interactions energy: -574.043 where: short stacking energy: -278.341 Base-Backbone interact. energy: -1.059 local terms energy: -289.563382 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: -84.600 (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: 87 Temperature: 0.950000 Total energy: -949.379556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.379556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.779556 (E_RNA) where: Base-Base interactions energy: -579.093 where: short stacking energy: -248.462 Base-Backbone interact. energy: -0.363 local terms energy: -285.323985 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -892.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.098560 (E_RNA) where: Base-Base interactions energy: -546.847 where: short stacking energy: -258.778 Base-Backbone interact. energy: -0.521 local terms energy: -258.730713 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: -86.400 (S_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: 87 Temperature: 1.050000 Total energy: -846.312306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.312306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.712306 (E_RNA) where: Base-Base interactions energy: -493.965 where: short stacking energy: -249.260 Base-Backbone interact. energy: -2.622 local terms energy: -265.125301 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: -84.600 (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: 87 Temperature: 1.100000 Total energy: -787.300887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.300887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.900887 (E_RNA) where: Base-Base interactions energy: -462.164 where: short stacking energy: -208.840 Base-Backbone interact. energy: -0.231 local terms energy: -238.506284 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -736.498735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.498735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.098735 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -208.028 Base-Backbone interact. energy: -1.043 local terms energy: -207.824896 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -657.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567124 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.671 local terms energy: -204.325887 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: -79.200 (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: 87 Temperature: 1.250000 Total energy: -633.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296470 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.706 local terms energy: -197.754777 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: -86.400 (S_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: 87 Temperature: 1.300000 Total energy: -554.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.848647 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -153.141 Base-Backbone interact. energy: 1.953 local terms energy: -160.532339 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -573.033848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.633848 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -137.679 Base-Backbone interact. energy: -1.084 local terms energy: -164.376859 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: -86.400 (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: 88 Temperature: 0.900000 Total energy: -949.402588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.402588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.002588 (E_RNA) where: Base-Base interactions energy: -571.253 where: short stacking energy: -272.616 Base-Backbone interact. energy: -0.859 local terms energy: -290.890970 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -86.400 (S_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: 88 Temperature: 0.950000 Total energy: -936.709768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.709768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.309768 (E_RNA) where: Base-Base interactions energy: -565.302 where: short stacking energy: -250.398 Base-Backbone interact. energy: -0.303 local terms energy: -284.704604 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -893.393163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.393163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.593163 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -267.281 Base-Backbone interact. energy: -0.731 local terms energy: -284.310586 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -836.010462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.010462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.610462 (E_RNA) where: Base-Base interactions energy: -472.533 where: short stacking energy: -222.941 Base-Backbone interact. energy: -1.957 local terms energy: -275.120522 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -86.400 (S_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: 88 Temperature: 1.100000 Total energy: -766.440224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.440224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.040224 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -198.173 Base-Backbone interact. energy: 0.526 local terms energy: -240.021039 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -752.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.401883 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -205.364 Base-Backbone interact. energy: -1.030 local terms energy: -239.216749 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -84.600 (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: 88 Temperature: 1.200000 Total energy: -681.517575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.517575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117575 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.885 local terms energy: -208.686240 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -646.302314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.302314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902314 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.784 local terms energy: -199.449770 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -86.400 (S_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: 88 Temperature: 1.300000 Total energy: -584.134539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134539 (E_RNA) where: Base-Base interactions energy: -307.997 where: short stacking energy: -138.229 Base-Backbone interact. energy: -2.241 local terms energy: -192.896232 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: -81.000 (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: 88 Temperature: 1.350000 Total energy: -586.674448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.274448 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.730 local terms energy: -183.741896 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: -86.400 (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: 89 Temperature: 0.900000 Total energy: -937.721426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.721426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.321426 (E_RNA) where: Base-Base interactions energy: -562.634 where: short stacking energy: -270.547 Base-Backbone interact. energy: -0.630 local terms energy: -288.057021 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: -86.400 (S_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: 89 Temperature: 0.950000 Total energy: -943.307563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.307563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.907563 (E_RNA) where: Base-Base interactions energy: -560.910 where: short stacking energy: -248.903 Base-Backbone interact. energy: -0.343 local terms energy: -295.653703 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -883.320386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.320386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.920386 (E_RNA) where: Base-Base interactions energy: -511.538 where: short stacking energy: -251.769 Base-Backbone interact. energy: 1.806 local terms energy: -287.189093 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: -86.400 (S_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: 89 Temperature: 1.050000 Total energy: -824.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.837100 (E_RNA) where: Base-Base interactions energy: -491.239 where: short stacking energy: -227.912 Base-Backbone interact. energy: -1.068 local terms energy: -247.530470 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: -84.600 (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: 89 Temperature: 1.100000 Total energy: -723.299524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.299524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.499524 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.042 local terms energy: -226.989917 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: -82.800 (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: 89 Temperature: 1.150000 Total energy: -743.833636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.833636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.433636 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -189.372 Base-Backbone interact. energy: 3.065 local terms energy: -237.448740 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -691.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177057 (E_RNA) where: Base-Base interactions energy: -385.965 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.925 local terms energy: -222.286368 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: -82.800 (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: 89 Temperature: 1.250000 Total energy: -614.738994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338994 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.504 local terms energy: -206.470859 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: -86.400 (S_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: 89 Temperature: 1.300000 Total energy: -608.570234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170234 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.209 local terms energy: -188.336218 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: -86.400 (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: 89 Temperature: 1.350000 Total energy: -567.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479818 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -129.579 Base-Backbone interact. energy: -1.390 local terms energy: -209.081165 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: -79.200 (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: 90 Temperature: 0.900000 Total energy: -959.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.395936 (E_RNA) where: Base-Base interactions energy: -584.214 where: short stacking energy: -262.313 Base-Backbone interact. energy: -0.617 local terms energy: -288.564466 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -50.250 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: -86.400 (S_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: 90 Temperature: 0.950000 Total energy: -920.651158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.651158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.251158 (E_RNA) where: Base-Base interactions energy: -563.300 where: short stacking energy: -253.991 Base-Backbone interact. energy: -0.165 local terms energy: -270.786046 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -887.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.601932 (E_RNA) where: Base-Base interactions energy: -522.097 where: short stacking energy: -260.545 Base-Backbone interact. energy: -0.510 local terms energy: -277.995477 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: -86.400 (S_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: 90 Temperature: 1.050000 Total energy: -799.315965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.315965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.915965 (E_RNA) where: Base-Base interactions energy: -456.997 where: short stacking energy: -203.487 Base-Backbone interact. energy: -0.841 local terms energy: -255.077261 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: -86.400 (S_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: 90 Temperature: 1.100000 Total energy: -732.841426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.841426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.041426 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -206.824 Base-Backbone interact. energy: -0.949 local terms energy: -240.229584 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: -82.800 (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: 90 Temperature: 1.150000 Total energy: -704.085731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.085731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685731 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -194.351 Base-Backbone interact. energy: -1.103 local terms energy: -212.907918 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -674.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025408 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.300 local terms energy: -187.948269 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -658.989517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589517 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.928 local terms energy: -192.385638 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: -86.400 (S_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: -611.459890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.459890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059890 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.694 local terms energy: -195.827486 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: -77.400 (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: 90 Temperature: 1.350000 Total energy: -549.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153531 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -126.589 Base-Backbone interact. energy: 0.742 local terms energy: -165.612898 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: -84.600 (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: 91 Temperature: 0.900000 Total energy: -962.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.294297 (E_RNA) where: Base-Base interactions energy: -572.177 where: short stacking energy: -271.024 Base-Backbone interact. energy: -0.709 local terms energy: -303.408018 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -935.179948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.179948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.579948 (E_RNA) where: Base-Base interactions energy: -578.402 where: short stacking energy: -247.752 Base-Backbone interact. energy: -1.113 local terms energy: -271.064662 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: -84.600 (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: 91 Temperature: 1.000000 Total energy: -887.833134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.833134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.433134 (E_RNA) where: Base-Base interactions energy: -529.598 where: short stacking energy: -260.439 Base-Backbone interact. energy: 0.509 local terms energy: -272.344403 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -759.695598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.695598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.895598 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -193.912 Base-Backbone interact. energy: -1.055 local terms energy: -248.351494 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -82.800 (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: 91 Temperature: 1.100000 Total energy: -766.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.318069 (E_RNA) where: Base-Base interactions energy: -451.615 where: short stacking energy: -214.813 Base-Backbone interact. energy: -2.073 local terms energy: -228.629997 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: -84.600 (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: 91 Temperature: 1.150000 Total energy: -724.625900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.625900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.825900 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -172.665 Base-Backbone interact. energy: 0.057 local terms energy: -216.904413 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: -82.800 (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: 91 Temperature: 1.200000 Total energy: -708.247466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.247466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.247466 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -182.407 Base-Backbone interact. energy: -0.028 local terms energy: -221.755948 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -615.356347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.356347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756347 (E_RNA) where: Base-Base interactions energy: -322.023 where: short stacking energy: -163.804 Base-Backbone interact. energy: 1.061 local terms energy: -209.794630 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: -84.600 (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: 91 Temperature: 1.300000 Total energy: -621.586739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.586739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186739 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.205 local terms energy: -198.637072 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -86.400 (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: 91 Temperature: 1.350000 Total energy: -528.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.461302 (E_RNA) where: Base-Base interactions energy: -285.113 where: short stacking energy: -119.638 Base-Backbone interact. energy: 0.295 local terms energy: -157.643689 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: -86.400 (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: 92 Temperature: 0.900000 Total energy: -955.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.598632 (E_RNA) where: Base-Base interactions energy: -602.598 where: short stacking energy: -285.284 Base-Backbone interact. energy: -0.124 local terms energy: -266.876323 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -922.690033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.690033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.290033 (E_RNA) where: Base-Base interactions energy: -551.466 where: short stacking energy: -256.966 Base-Backbone interact. energy: 0.114 local terms energy: -284.937886 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -899.858589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.858589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.258589 (E_RNA) where: Base-Base interactions energy: -554.404 where: short stacking energy: -259.948 Base-Backbone interact. energy: -0.560 local terms energy: -260.294476 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: -84.600 (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: 92 Temperature: 1.050000 Total energy: -803.274322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.274322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.474322 (E_RNA) where: Base-Base interactions energy: -484.348 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.484 local terms energy: -235.642833 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -82.800 (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: 92 Temperature: 1.100000 Total energy: -751.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.025438 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -195.601 Base-Backbone interact. energy: -1.834 local terms energy: -241.874406 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: -84.600 (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: 92 Temperature: 1.150000 Total energy: -773.781584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.781584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.381584 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -195.712 Base-Backbone interact. energy: -0.347 local terms energy: -248.344086 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -629.257317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.257317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457317 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -166.272 Base-Backbone interact. energy: -1.028 local terms energy: -212.973453 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: -82.800 (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: 92 Temperature: 1.250000 Total energy: -664.913603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.913603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313603 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -172.199 Base-Backbone interact. energy: 2.397 local terms energy: -217.253640 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: -84.600 (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: 92 Temperature: 1.300000 Total energy: -579.266336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.666336 (E_RNA) where: Base-Base interactions energy: -316.226 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.110 local terms energy: -178.330885 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: -84.600 (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: 92 Temperature: 1.350000 Total energy: -555.352381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.352381 (E_RNA) where: Base-Base interactions energy: -282.612 where: short stacking energy: -115.315 Base-Backbone interact. energy: -1.356 local terms energy: -190.384650 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: -81.000 (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: 93 Temperature: 0.900000 Total energy: -949.836839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.836839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.236839 (E_RNA) where: Base-Base interactions energy: -568.565 where: short stacking energy: -257.512 Base-Backbone interact. energy: -1.384 local terms energy: -295.287534 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: -84.600 (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: 93 Temperature: 0.950000 Total energy: -918.334634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.334634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.734634 (E_RNA) where: Base-Base interactions energy: -543.983 where: short stacking energy: -266.303 Base-Backbone interact. energy: -1.211 local terms energy: -288.540715 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -84.600 (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: 93 Temperature: 1.000000 Total energy: -911.733859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.733859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.333859 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -268.240 Base-Backbone interact. energy: 1.207 local terms energy: -277.247561 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -820.943310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.943310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.543310 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -217.955 Base-Backbone interact. energy: -0.471 local terms energy: -241.701658 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: -86.400 (S_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: 93 Temperature: 1.100000 Total energy: -752.486179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.486179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.086179 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -201.251 Base-Backbone interact. energy: -1.747 local terms energy: -238.896204 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -767.635505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.635505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.235505 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -197.774 Base-Backbone interact. energy: -1.126 local terms energy: -229.846040 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -656.230696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.230696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830696 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -175.871 Base-Backbone interact. energy: -1.072 local terms energy: -193.041004 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: -86.400 (S_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: 93 Temperature: 1.250000 Total energy: -701.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.614397 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.329 local terms energy: -196.695461 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: -84.600 (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: 93 Temperature: 1.300000 Total energy: -607.059880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.059880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.659880 (E_RNA) where: Base-Base interactions energy: -349.769 where: short stacking energy: -141.910 Base-Backbone interact. energy: 2.820 local terms energy: -173.711060 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: -86.400 (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: 93 Temperature: 1.350000 Total energy: -553.686760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.086760 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.567 local terms energy: -189.238652 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: -84.600 (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: 94 Temperature: 0.900000 Total energy: -954.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.113965 (E_RNA) where: Base-Base interactions energy: -574.558 where: short stacking energy: -265.213 Base-Backbone interact. energy: -0.457 local terms energy: -293.098487 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -913.233654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.433654 (E_RNA) where: Base-Base interactions energy: -554.601 where: short stacking energy: -271.239 Base-Backbone interact. energy: -0.632 local terms energy: -275.200883 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: -82.800 (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: 94 Temperature: 1.000000 Total energy: -922.571584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.571584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.171584 (E_RNA) where: Base-Base interactions energy: -557.653 where: short stacking energy: -250.997 Base-Backbone interact. energy: -1.050 local terms energy: -277.468505 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -86.400 (S_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: 94 Temperature: 1.050000 Total energy: -827.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.959527 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -222.603 Base-Backbone interact. energy: -0.766 local terms energy: -259.159638 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: -84.600 (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: 94 Temperature: 1.100000 Total energy: -797.134518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.134518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.734518 (E_RNA) where: Base-Base interactions energy: -484.153 where: short stacking energy: -207.210 Base-Backbone interact. energy: -0.998 local terms energy: -225.582877 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -774.673734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.273734 (E_RNA) where: Base-Base interactions energy: -453.548 where: short stacking energy: -212.872 Base-Backbone interact. energy: -1.243 local terms energy: -233.482372 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -689.291920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.291920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691920 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.582 local terms energy: -211.467822 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: -84.600 (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: 94 Temperature: 1.250000 Total energy: -610.761631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161631 (E_RNA) where: Base-Base interactions energy: -303.991 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.902 local terms energy: -221.268168 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: -84.600 (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: 94 Temperature: 1.300000 Total energy: -584.637305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037305 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.931 local terms energy: -177.159419 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: -84.600 (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: 94 Temperature: 1.350000 Total energy: -593.205523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605523 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -141.012 Base-Backbone interact. energy: 1.369 local terms energy: -176.658407 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: -84.600 (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: 95 Temperature: 0.900000 Total energy: -970.419848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.419848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.019848 (E_RNA) where: Base-Base interactions energy: -601.381 where: short stacking energy: -271.791 Base-Backbone interact. energy: -0.114 local terms energy: -282.525227 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -935.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.186612 (E_RNA) where: Base-Base interactions energy: -573.291 where: short stacking energy: -265.051 Base-Backbone interact. energy: -0.269 local terms energy: -275.626315 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -891.553149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.553149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.153149 (E_RNA) where: Base-Base interactions energy: -521.399 where: short stacking energy: -246.340 Base-Backbone interact. energy: -0.694 local terms energy: -283.060853 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: -86.400 (S_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: 95 Temperature: 1.050000 Total energy: -831.966456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.966456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.566456 (E_RNA) where: Base-Base interactions energy: -499.282 where: short stacking energy: -214.028 Base-Backbone interact. energy: -0.211 local terms energy: -246.073659 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: -86.400 (S_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: 95 Temperature: 1.100000 Total energy: -828.186200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.186200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.786200 (E_RNA) where: Base-Base interactions energy: -482.637 where: short stacking energy: -228.945 Base-Backbone interact. energy: -1.353 local terms energy: -257.796567 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -815.382012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.382012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.982012 (E_RNA) where: Base-Base interactions energy: -508.768 where: short stacking energy: -215.407 Base-Backbone interact. energy: 0.365 local terms energy: -220.579098 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -656.272587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.272587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272587 (E_RNA) where: Base-Base interactions energy: -363.633 where: short stacking energy: -160.515 Base-Backbone interact. energy: -1.422 local terms energy: -210.217428 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: -81.000 (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: 95 Temperature: 1.250000 Total energy: -643.063219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.063219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463219 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.612 local terms energy: -196.870877 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: -84.600 (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: 95 Temperature: 1.300000 Total energy: -593.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667420 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.333 local terms energy: -187.424071 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: -86.400 (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: 95 Temperature: 1.350000 Total energy: -563.378143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578143 (E_RNA) where: Base-Base interactions energy: -284.668 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.191 local terms energy: -196.101044 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: -82.800 (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: 96 Temperature: 0.900000 Total energy: -950.247790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.247790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.847790 (E_RNA) where: Base-Base interactions energy: -580.483 where: short stacking energy: -262.056 Base-Backbone interact. energy: -0.291 local terms energy: -283.073465 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -928.167047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.167047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.767047 (E_RNA) where: Base-Base interactions energy: -552.176 where: short stacking energy: -260.060 Base-Backbone interact. energy: -2.336 local terms energy: -287.254493 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -845.193636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.193636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.193636 (E_RNA) where: Base-Base interactions energy: -503.169 where: short stacking energy: -238.151 Base-Backbone interact. energy: -1.166 local terms energy: -268.859383 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: -72.000 (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: 96 Temperature: 1.050000 Total energy: -774.881612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.881612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.881612 (E_RNA) where: Base-Base interactions energy: -457.590 where: short stacking energy: -236.678 Base-Backbone interact. energy: -1.278 local terms energy: -235.013303 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -807.761002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.761002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.961002 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -209.065 Base-Backbone interact. energy: -0.598 local terms energy: -245.534605 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: -82.800 (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: 96 Temperature: 1.150000 Total energy: -786.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.038978 (E_RNA) where: Base-Base interactions energy: -470.789 where: short stacking energy: -205.793 Base-Backbone interact. energy: 1.682 local terms energy: -232.932076 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -84.600 (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: 96 Temperature: 1.200000 Total energy: -643.075034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675034 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -135.277 Base-Backbone interact. energy: -1.300 local terms energy: -220.836284 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: -86.400 (S_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: 96 Temperature: 1.250000 Total energy: -654.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187737 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -150.158 Base-Backbone interact. energy: 0.205 local terms energy: -194.246801 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: -84.600 (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: 96 Temperature: 1.300000 Total energy: -568.027834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627834 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -121.150 Base-Backbone interact. energy: -1.052 local terms energy: -195.613615 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: -86.400 (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: 96 Temperature: 1.350000 Total energy: -600.285594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685594 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.663 local terms energy: -187.396235 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: -84.600 (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: 97 Temperature: 0.900000 Total energy: -947.434796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.434796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.034796 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -255.767 Base-Backbone interact. energy: -0.790 local terms energy: -287.670876 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -66.025 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -925.440205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.440205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.040205 (E_RNA) where: Base-Base interactions energy: -555.727 where: short stacking energy: -260.993 Base-Backbone interact. energy: -2.459 local terms energy: -280.853921 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -878.468835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.068835 (E_RNA) where: Base-Base interactions energy: -516.125 where: short stacking energy: -247.437 Base-Backbone interact. energy: -0.091 local terms energy: -275.853290 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -825.547131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.547131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.147131 (E_RNA) where: Base-Base interactions energy: -497.625 where: short stacking energy: -238.206 Base-Backbone interact. energy: 0.697 local terms energy: -242.218802 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -772.828793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.828793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.428793 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -213.962 Base-Backbone interact. energy: 0.843 local terms energy: -249.559024 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: -86.400 (S_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: 97 Temperature: 1.150000 Total energy: -664.080966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480966 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -165.818 Base-Backbone interact. energy: 0.444 local terms energy: -217.189246 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: -84.600 (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: 97 Temperature: 1.200000 Total energy: -710.063623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663623 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -183.427 Base-Backbone interact. energy: -1.381 local terms energy: -215.673714 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -86.400 (S_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: 97 Temperature: 1.250000 Total energy: -662.626548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.626548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826548 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.608 local terms energy: -200.864911 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: -82.800 (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: 97 Temperature: 1.300000 Total energy: -586.157582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757582 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -133.131 Base-Backbone interact. energy: -1.979 local terms energy: -190.772789 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: -86.400 (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: 97 Temperature: 1.350000 Total energy: -609.326135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.326135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126135 (E_RNA) where: Base-Base interactions energy: -329.445 where: short stacking energy: -139.794 Base-Backbone interact. energy: 0.247 local terms energy: -200.927657 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: -79.200 (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: 98 Temperature: 0.900000 Total energy: -968.154287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.154287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.754287 (E_RNA) where: Base-Base interactions energy: -593.016 where: short stacking energy: -258.892 Base-Backbone interact. energy: -1.125 local terms energy: -287.613352 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -957.121971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.121971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.521971 (E_RNA) where: Base-Base interactions energy: -576.098 where: short stacking energy: -258.787 Base-Backbone interact. energy: -0.340 local terms energy: -296.083710 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: -84.600 (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: 98 Temperature: 1.000000 Total energy: -872.503746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.903746 (E_RNA) where: Base-Base interactions energy: -514.002 where: short stacking energy: -259.514 Base-Backbone interact. energy: -0.352 local terms energy: -273.549767 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: -84.600 (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: 98 Temperature: 1.050000 Total energy: -840.546566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.546566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.146566 (E_RNA) where: Base-Base interactions energy: -501.662 where: short stacking energy: -226.063 Base-Backbone interact. energy: -0.721 local terms energy: -251.763454 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -770.880710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.880710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.480710 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -209.705 Base-Backbone interact. energy: -0.270 local terms energy: -249.990096 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -704.658355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.058355 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -186.723 Base-Backbone interact. energy: 0.400 local terms energy: -214.555309 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: -84.600 (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: 98 Temperature: 1.200000 Total energy: -639.089155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.089155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489155 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.536 local terms energy: -202.606381 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -84.600 (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: 98 Temperature: 1.250000 Total energy: -659.978574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.978574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378574 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -166.591 Base-Backbone interact. energy: 1.261 local terms energy: -216.901501 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: -84.600 (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: -603.305731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705731 (E_RNA) where: Base-Base interactions energy: -327.308 where: short stacking energy: -146.140 Base-Backbone interact. energy: 2.572 local terms energy: -193.969731 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: -84.600 (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: 98 Temperature: 1.350000 Total energy: -585.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640786 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -141.429 Base-Backbone interact. energy: 4.835 local terms energy: -184.857702 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: -86.400 (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: 99 Temperature: 0.900000 Total energy: -947.578289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.578289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.178289 (E_RNA) where: Base-Base interactions energy: -575.212 where: short stacking energy: -251.940 Base-Backbone interact. energy: -0.935 local terms energy: -285.030740 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -935.187715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.187715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.787715 (E_RNA) where: Base-Base interactions energy: -578.285 where: short stacking energy: -263.737 Base-Backbone interact. energy: -0.666 local terms energy: -269.837195 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -862.128316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.128316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.728316 (E_RNA) where: Base-Base interactions energy: -508.717 where: short stacking energy: -242.037 Base-Backbone interact. energy: -0.150 local terms energy: -266.861044 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: -86.400 (S_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: 99 Temperature: 1.050000 Total energy: -859.739118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.739118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.139118 (E_RNA) where: Base-Base interactions energy: -514.323 where: short stacking energy: -246.643 Base-Backbone interact. energy: -0.396 local terms energy: -260.420645 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: -84.600 (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: 99 Temperature: 1.100000 Total energy: -794.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.207475 (E_RNA) where: Base-Base interactions energy: -460.665 where: short stacking energy: -196.797 Base-Backbone interact. energy: -1.453 local terms energy: -246.089428 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -745.575108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.575108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.975108 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -209.505 Base-Backbone interact. energy: -0.427 local terms energy: -227.025312 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: -84.600 (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: 99 Temperature: 1.200000 Total energy: -666.653828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.653828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853828 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.725 local terms energy: -222.108342 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: -82.800 (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: 99 Temperature: 1.250000 Total energy: -643.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300408 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.452 local terms energy: -185.318720 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: -82.800 (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: 99 Temperature: 1.300000 Total energy: -578.576741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176741 (E_RNA) where: Base-Base interactions energy: -290.418 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.406 local terms energy: -210.352911 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: -77.400 (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: 99 Temperature: 1.350000 Total energy: -616.102831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.102831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502831 (E_RNA) where: Base-Base interactions energy: -339.353 where: short stacking energy: -151.677 Base-Backbone interact. energy: 2.492 local terms energy: -194.641568 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 0.900000 Total energy: -942.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.724610 (E_RNA) where: Base-Base interactions energy: -566.180 where: short stacking energy: -251.073 Base-Backbone interact. energy: -0.282 local terms energy: -289.263073 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -937.165456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.165456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.765456 (E_RNA) where: Base-Base interactions energy: -568.312 where: short stacking energy: -264.391 Base-Backbone interact. energy: -0.307 local terms energy: -282.147104 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -877.523257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.523257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.923257 (E_RNA) where: Base-Base interactions energy: -519.191 where: short stacking energy: -248.633 Base-Backbone interact. energy: -1.060 local terms energy: -272.671922 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 1.050000 Total energy: -831.062257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.062257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.662257 (E_RNA) where: Base-Base interactions energy: -480.553 where: short stacking energy: -231.660 Base-Backbone interact. energy: -1.226 local terms energy: -262.882599 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -772.539878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.539878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.939878 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -203.357 Base-Backbone interact. energy: -0.418 local terms energy: -235.389076 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 1.150000 Total energy: -784.611813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.611813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.011813 (E_RNA) where: Base-Base interactions energy: -460.005 where: short stacking energy: -218.220 Base-Backbone interact. energy: -1.084 local terms energy: -238.922413 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 1.200000 Total energy: -688.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.573435 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -173.693 Base-Backbone interact. energy: 0.250 local terms energy: -219.892535 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 1.250000 Total energy: -621.796688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.796688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196688 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -147.413 Base-Backbone interact. energy: 1.765 local terms energy: -212.176589 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: -84.600 (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: 100 Temperature: 1.300000 Total energy: -590.698000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.298000 (E_RNA) where: Base-Base interactions energy: -309.846 where: short stacking energy: -131.877 Base-Backbone interact. energy: 2.392 local terms energy: -196.844111 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: -86.400 (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: 100 Temperature: 1.350000 Total energy: -548.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.109208 (E_RNA) where: Base-Base interactions energy: -284.975 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.763 local terms energy: -181.370962 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: -81.000 (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: 101 Temperature: 0.900000 Total energy: -947.316159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.316159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.916159 (E_RNA) where: Base-Base interactions energy: -574.583 where: short stacking energy: -253.000 Base-Backbone interact. energy: -0.456 local terms energy: -285.877148 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -927.424072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.424072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.024072 (E_RNA) where: Base-Base interactions energy: -549.409 where: short stacking energy: -247.258 Base-Backbone interact. energy: 0.249 local terms energy: -291.863631 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -890.430006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.430006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.030006 (E_RNA) where: Base-Base interactions energy: -532.269 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.540 local terms energy: -271.220054 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -86.400 (S_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: 101 Temperature: 1.050000 Total energy: -825.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.051786 (E_RNA) where: Base-Base interactions energy: -467.646 where: short stacking energy: -233.425 Base-Backbone interact. energy: -1.182 local terms energy: -270.223518 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -773.368240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.368240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.768240 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -216.723 Base-Backbone interact. energy: 2.493 local terms energy: -232.688083 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: -84.600 (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: 101 Temperature: 1.150000 Total energy: -788.346729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.346729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.746729 (E_RNA) where: Base-Base interactions energy: -453.697 where: short stacking energy: -210.630 Base-Backbone interact. energy: 0.049 local terms energy: -250.098984 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: -84.600 (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: 101 Temperature: 1.200000 Total energy: -706.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.733139 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.999 local terms energy: -224.545440 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: -84.600 (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: 101 Temperature: 1.250000 Total energy: -627.198781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.198781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198781 (E_RNA) where: Base-Base interactions energy: -344.211 where: short stacking energy: -143.183 Base-Backbone interact. energy: -2.347 local terms energy: -199.640734 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -602.802838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402838 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -144.801 Base-Backbone interact. energy: 0.008 local terms energy: -188.132267 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: -86.400 (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: 101 Temperature: 1.350000 Total energy: -561.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.541355 (E_RNA) where: Base-Base interactions energy: -289.167 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.566 local terms energy: -186.808248 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: -84.600 (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: 102 Temperature: 0.900000 Total energy: -954.516181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.116181 (E_RNA) where: Base-Base interactions energy: -593.033 where: short stacking energy: -262.751 Base-Backbone interact. energy: -0.430 local terms energy: -274.653416 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -927.076925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.076925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.476925 (E_RNA) where: Base-Base interactions energy: -567.164 where: short stacking energy: -250.612 Base-Backbone interact. energy: -1.151 local terms energy: -274.161982 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -84.600 (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: -895.810068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.810068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410068 (E_RNA) where: Base-Base interactions energy: -534.559 where: short stacking energy: -251.330 Base-Backbone interact. energy: -0.940 local terms energy: -273.911188 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: -86.400 (S_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: 102 Temperature: 1.050000 Total energy: -844.988205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.988205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.388205 (E_RNA) where: Base-Base interactions energy: -491.029 where: short stacking energy: -243.483 Base-Backbone interact. energy: -1.268 local terms energy: -268.091425 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -84.600 (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: 102 Temperature: 1.100000 Total energy: -796.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.779549 (E_RNA) where: Base-Base interactions energy: -465.334 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.083 local terms energy: -246.362417 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: -84.600 (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: 102 Temperature: 1.150000 Total energy: -724.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.757920 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.059 local terms energy: -211.539073 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: -82.800 (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: 102 Temperature: 1.200000 Total energy: -703.028430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.028430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.428430 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -190.867 Base-Backbone interact. energy: -1.667 local terms energy: -219.682943 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -84.600 (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: 102 Temperature: 1.250000 Total energy: -658.852876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.852876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252876 (E_RNA) where: Base-Base interactions energy: -361.228 where: short stacking energy: -178.415 Base-Backbone interact. energy: 0.338 local terms energy: -213.362493 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: -84.600 (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: 102 Temperature: 1.300000 Total energy: -575.589787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.189787 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.549 local terms energy: -166.263133 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: -86.400 (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: 102 Temperature: 1.350000 Total energy: -559.055588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455588 (E_RNA) where: Base-Base interactions energy: -281.649 where: short stacking energy: -118.181 Base-Backbone interact. energy: 2.057 local terms energy: -194.863885 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: -84.600 (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: 103 Temperature: 0.900000 Total energy: -953.527330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.927330 (E_RNA) where: Base-Base interactions energy: -580.421 where: short stacking energy: -251.099 Base-Backbone interact. energy: -0.691 local terms energy: -287.815907 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: -84.600 (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: 103 Temperature: 0.950000 Total energy: -893.819368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.819368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.019368 (E_RNA) where: Base-Base interactions energy: -525.629 where: short stacking energy: -257.803 Base-Backbone interact. energy: -0.352 local terms energy: -285.038081 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: -82.800 (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: 103 Temperature: 1.000000 Total energy: -919.264304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.864304 (E_RNA) where: Base-Base interactions energy: -547.190 where: short stacking energy: -245.267 Base-Backbone interact. energy: 0.461 local terms energy: -286.134678 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: -86.400 (S_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: 103 Temperature: 1.050000 Total energy: -823.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.434019 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -229.337 Base-Backbone interact. energy: -1.642 local terms energy: -268.150226 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -84.600 (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: 103 Temperature: 1.100000 Total energy: -802.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.460007 (E_RNA) where: Base-Base interactions energy: -479.795 where: short stacking energy: -198.438 Base-Backbone interact. energy: 0.771 local terms energy: -237.436028 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -736.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.749616 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -207.713 Base-Backbone interact. energy: -1.240 local terms energy: -233.286852 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: -84.600 (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: 103 Temperature: 1.200000 Total energy: -682.133985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.133985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733985 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.532 local terms energy: -213.199264 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -660.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419524 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -184.326 Base-Backbone interact. energy: -0.565 local terms energy: -205.911942 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: -82.800 (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: 103 Temperature: 1.300000 Total energy: -568.334932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734932 (E_RNA) where: Base-Base interactions energy: -280.612 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.034 local terms energy: -203.088633 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: -84.600 (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: 103 Temperature: 1.350000 Total energy: -585.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823763 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.306 local terms energy: -189.362241 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: -82.800 (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: 104 Temperature: 0.900000 Total energy: -933.957144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.957144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.557144 (E_RNA) where: Base-Base interactions energy: -549.975 where: short stacking energy: -265.368 Base-Backbone interact. energy: -0.378 local terms energy: -297.204321 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -947.618608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.218608 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -265.940 Base-Backbone interact. energy: -0.806 local terms energy: -284.832005 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -918.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.330474 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -248.844 Base-Backbone interact. energy: -0.089 local terms energy: -295.844257 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -86.400 (S_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: 104 Temperature: 1.050000 Total energy: -860.131186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.131186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.531186 (E_RNA) where: Base-Base interactions energy: -500.751 where: short stacking energy: -240.434 Base-Backbone interact. energy: 0.081 local terms energy: -274.861773 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: -84.600 (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: 104 Temperature: 1.100000 Total energy: -819.451360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051360 (E_RNA) where: Base-Base interactions energy: -501.668 where: short stacking energy: -226.485 Base-Backbone interact. energy: -1.132 local terms energy: -230.251350 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -747.423557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.423557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.023557 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -203.186 Base-Backbone interact. energy: -1.844 local terms energy: -225.223894 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -86.400 (S_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: 104 Temperature: 1.200000 Total energy: -708.149424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549424 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -200.874 Base-Backbone interact. energy: -0.833 local terms energy: -244.267111 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: -84.600 (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: 104 Temperature: 1.250000 Total energy: -690.267977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.267977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867977 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.078 local terms energy: -220.053458 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -577.676304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876304 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.993 local terms energy: -189.676813 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: -82.800 (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: 104 Temperature: 1.350000 Total energy: -557.401124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801124 (E_RNA) where: Base-Base interactions energy: -296.606 where: short stacking energy: -140.058 Base-Backbone interact. energy: -2.119 local terms energy: -174.075270 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: -84.600 (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: 105 Temperature: 0.900000 Total energy: -933.495903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.495903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.095903 (E_RNA) where: Base-Base interactions energy: -554.217 where: short stacking energy: -250.990 Base-Backbone interact. energy: -0.346 local terms energy: -292.533084 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -916.856954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.856954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.256954 (E_RNA) where: Base-Base interactions energy: -552.942 where: short stacking energy: -265.832 Base-Backbone interact. energy: -0.903 local terms energy: -278.412045 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: -84.600 (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: 105 Temperature: 1.000000 Total energy: -903.610862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.610862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.210862 (E_RNA) where: Base-Base interactions energy: -555.805 where: short stacking energy: -231.707 Base-Backbone interact. energy: -1.450 local terms energy: -259.956095 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: -86.400 (S_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: 105 Temperature: 1.050000 Total energy: -853.250255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.250255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.250255 (E_RNA) where: Base-Base interactions energy: -503.906 where: short stacking energy: -258.536 Base-Backbone interact. energy: -0.582 local terms energy: -267.762286 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -825.383045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.383045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.783045 (E_RNA) where: Base-Base interactions energy: -498.489 where: short stacking energy: -226.243 Base-Backbone interact. energy: -0.287 local terms energy: -242.007063 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: -84.600 (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: 105 Temperature: 1.150000 Total energy: -777.969220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.969220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569220 (E_RNA) where: Base-Base interactions energy: -472.679 where: short stacking energy: -224.131 Base-Backbone interact. energy: 1.112 local terms energy: -220.003011 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: -86.400 (S_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: 105 Temperature: 1.200000 Total energy: -731.346516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.346516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.746516 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -198.924 Base-Backbone interact. energy: -1.064 local terms energy: -229.329114 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: -84.600 (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: 105 Temperature: 1.250000 Total energy: -648.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769094 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -161.291 Base-Backbone interact. energy: -1.173 local terms energy: -195.596994 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: -84.600 (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: 105 Temperature: 1.300000 Total energy: -588.215793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.815793 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.237 local terms energy: -184.563601 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: -86.400 (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: -583.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.613247 (E_RNA) where: Base-Base interactions energy: -330.806 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.156 local terms energy: -167.651976 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 0.900000 Total energy: -957.824316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.824316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.424316 (E_RNA) where: Base-Base interactions energy: -587.956 where: short stacking energy: -269.501 Base-Backbone interact. energy: -0.329 local terms energy: -283.140100 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -924.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.426828 (E_RNA) where: Base-Base interactions energy: -560.020 where: short stacking energy: -260.066 Base-Backbone interact. energy: 0.452 local terms energy: -279.859112 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 1.000000 Total energy: -905.824507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.824507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.224507 (E_RNA) where: Base-Base interactions energy: -550.567 where: short stacking energy: -249.362 Base-Backbone interact. energy: -0.595 local terms energy: -270.062876 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 1.050000 Total energy: -852.679398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.679398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.079398 (E_RNA) where: Base-Base interactions energy: -490.653 where: short stacking energy: -226.217 Base-Backbone interact. energy: -0.287 local terms energy: -277.139547 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 1.100000 Total energy: -840.156926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.156926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556926 (E_RNA) where: Base-Base interactions energy: -496.688 where: short stacking energy: -231.528 Base-Backbone interact. energy: -0.818 local terms energy: -258.051113 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 1.150000 Total energy: -756.868610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.868610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.068610 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.491 local terms energy: -243.398171 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -82.800 (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: 106 Temperature: 1.200000 Total energy: -737.235552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.235552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.635552 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -199.034 Base-Backbone interact. energy: -1.196 local terms energy: -229.029154 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -84.600 (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: 106 Temperature: 1.250000 Total energy: -623.535424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.535424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.135424 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -148.660 Base-Backbone interact. energy: 0.656 local terms energy: -195.300698 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: -86.400 (S_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: 106 Temperature: 1.300000 Total energy: -580.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.528830 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -133.229 Base-Backbone interact. energy: 0.281 local terms energy: -208.147845 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: -81.000 (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: 106 Temperature: 1.350000 Total energy: -561.413282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013282 (E_RNA) where: Base-Base interactions energy: -295.517 where: short stacking energy: -140.327 Base-Backbone interact. energy: 2.626 local terms energy: -182.122776 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: -86.400 (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: 107 Temperature: 0.900000 Total energy: -944.726660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.726660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.326660 (E_RNA) where: Base-Base interactions energy: -567.541 where: short stacking energy: -268.174 Base-Backbone interact. energy: -0.855 local terms energy: -289.930718 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -927.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.367941 (E_RNA) where: Base-Base interactions energy: -569.226 where: short stacking energy: -261.018 Base-Backbone interact. energy: 0.149 local terms energy: -272.290995 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: -86.400 (S_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: 107 Temperature: 1.000000 Total energy: -918.888474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.888474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.288474 (E_RNA) where: Base-Base interactions energy: -550.915 where: short stacking energy: -260.779 Base-Backbone interact. energy: -0.053 local terms energy: -283.319985 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: -84.600 (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: 107 Temperature: 1.050000 Total energy: -825.046426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.046426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.646426 (E_RNA) where: Base-Base interactions energy: -450.957 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.981 local terms energy: -286.707689 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: -86.400 (S_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: 107 Temperature: 1.100000 Total energy: -798.562114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.562114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.962114 (E_RNA) where: Base-Base interactions energy: -471.132 where: short stacking energy: -208.765 Base-Backbone interact. energy: -0.770 local terms energy: -242.059991 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: -84.600 (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: 107 Temperature: 1.150000 Total energy: -726.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103811 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -191.750 Base-Backbone interact. energy: 0.544 local terms energy: -231.457706 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: -84.600 (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: 107 Temperature: 1.200000 Total energy: -755.513755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.513755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.513755 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -199.070 Base-Backbone interact. energy: -0.376 local terms energy: -247.032516 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: -81.000 (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: 107 Temperature: 1.250000 Total energy: -638.009114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.009114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.209114 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -169.940 Base-Backbone interact. energy: 0.107 local terms energy: -167.370146 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: -82.800 (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: 107 Temperature: 1.300000 Total energy: -589.247823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.447823 (E_RNA) where: Base-Base interactions energy: -322.913 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.353 local terms energy: -183.182324 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: -82.800 (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: 107 Temperature: 1.350000 Total energy: -569.979872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579872 (E_RNA) where: Base-Base interactions energy: -306.950 where: short stacking energy: -127.439 Base-Backbone interact. energy: 0.448 local terms energy: -177.077149 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: -86.400 (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: 108 Temperature: 0.900000 Total energy: -960.822674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.822674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422674 (E_RNA) where: Base-Base interactions energy: -578.536 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.273 local terms energy: -295.613310 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -911.669157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.669157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.269157 (E_RNA) where: Base-Base interactions energy: -548.440 where: short stacking energy: -243.823 Base-Backbone interact. energy: -1.450 local terms energy: -275.379726 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -863.934408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.934408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.334408 (E_RNA) where: Base-Base interactions energy: -521.357 where: short stacking energy: -250.028 Base-Backbone interact. energy: 0.346 local terms energy: -258.323460 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: -84.600 (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: 108 Temperature: 1.050000 Total energy: -887.054600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.054600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.454600 (E_RNA) where: Base-Base interactions energy: -525.323 where: short stacking energy: -261.650 Base-Backbone interact. energy: -0.082 local terms energy: -277.050048 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: -84.600 (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: 108 Temperature: 1.100000 Total energy: -811.515044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.515044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.115044 (E_RNA) where: Base-Base interactions energy: -492.964 where: short stacking energy: -233.753 Base-Backbone interact. energy: 2.545 local terms energy: -234.695664 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: -86.400 (S_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: 108 Temperature: 1.150000 Total energy: -695.649073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.649073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049073 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.434 local terms energy: -225.257742 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: -84.600 (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: 108 Temperature: 1.200000 Total energy: -731.813674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.813674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.213674 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -201.172 Base-Backbone interact. energy: -1.792 local terms energy: -214.689575 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: -84.600 (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: -628.919452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.919452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319452 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.443 local terms energy: -197.393133 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: -84.600 (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: 108 Temperature: 1.300000 Total energy: -605.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444559 (E_RNA) where: Base-Base interactions energy: -335.164 where: short stacking energy: -149.526 Base-Backbone interact. energy: 1.549 local terms energy: -186.829474 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: -84.600 (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: -559.892193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.892193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292193 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.477 local terms energy: -175.410038 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: -84.600 (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: 109 Temperature: 0.900000 Total energy: -949.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.689112 (E_RNA) where: Base-Base interactions energy: -579.423 where: short stacking energy: -267.850 Base-Backbone interact. energy: -0.177 local terms energy: -285.089479 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -84.600 (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: 109 Temperature: 0.950000 Total energy: -916.779848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.779848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.179848 (E_RNA) where: Base-Base interactions energy: -553.599 where: short stacking energy: -275.552 Base-Backbone interact. energy: -0.104 local terms energy: -278.476119 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -77.582 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -869.918514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.918514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.518514 (E_RNA) where: Base-Base interactions energy: -507.553 where: short stacking energy: -242.201 Base-Backbone interact. energy: -1.420 local terms energy: -274.545759 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -872.245925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.845925 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -236.609 Base-Backbone interact. energy: -1.020 local terms energy: -276.547322 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: -86.400 (S_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: 109 Temperature: 1.100000 Total energy: -802.380032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.380032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.780032 (E_RNA) where: Base-Base interactions energy: -464.906 where: short stacking energy: -213.506 Base-Backbone interact. energy: -0.864 local terms energy: -252.010064 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: -84.600 (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: 109 Temperature: 1.150000 Total energy: -794.537144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.937144 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -210.639 Base-Backbone interact. energy: -0.855 local terms energy: -260.085153 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -84.600 (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: 109 Temperature: 1.200000 Total energy: -662.328584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.328584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728584 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -172.224 Base-Backbone interact. energy: 2.190 local terms energy: -214.346458 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: -84.600 (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: -646.659543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.659543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259543 (E_RNA) where: Base-Base interactions energy: -348.959 where: short stacking energy: -153.824 Base-Backbone interact. energy: 0.238 local terms energy: -211.537806 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: -86.400 (S_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: 109 Temperature: 1.300000 Total energy: -639.871239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.871239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271239 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.021 local terms energy: -193.272552 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: -84.600 (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: -545.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878641 (E_RNA) where: Base-Base interactions energy: -284.998 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.802 local terms energy: -179.079096 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: -81.000 (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: 110 Temperature: 0.900000 Total energy: -955.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.051605 (E_RNA) where: Base-Base interactions energy: -567.757 where: short stacking energy: -260.457 Base-Backbone interact. energy: -0.254 local terms energy: -301.040204 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -900.893036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.893036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.493036 (E_RNA) where: Base-Base interactions energy: -533.624 where: short stacking energy: -248.501 Base-Backbone interact. energy: -1.178 local terms energy: -279.690429 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -901.772287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.772287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.172287 (E_RNA) where: Base-Base interactions energy: -546.104 where: short stacking energy: -258.436 Base-Backbone interact. energy: -0.061 local terms energy: -271.006782 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: -84.600 (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: 110 Temperature: 1.050000 Total energy: -882.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.440460 (E_RNA) where: Base-Base interactions energy: -521.865 where: short stacking energy: -238.363 Base-Backbone interact. energy: 0.552 local terms energy: -275.127986 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: -86.400 (S_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: 110 Temperature: 1.100000 Total energy: -845.756835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956835 (E_RNA) where: Base-Base interactions energy: -516.005 where: short stacking energy: -243.715 Base-Backbone interact. energy: -1.142 local terms energy: -245.810269 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -82.800 (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: 110 Temperature: 1.150000 Total energy: -797.927663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.127663 (E_RNA) where: Base-Base interactions energy: -461.238 where: short stacking energy: -215.363 Base-Backbone interact. energy: -0.471 local terms energy: -253.418885 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -82.800 (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: 110 Temperature: 1.200000 Total energy: -631.816732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.816732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416732 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.991 local terms energy: -206.278720 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -682.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906732 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -170.460 Base-Backbone interact. energy: 0.367 local terms energy: -213.662677 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: -86.400 (S_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: 110 Temperature: 1.300000 Total energy: -648.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893635 (E_RNA) where: Base-Base interactions energy: -358.317 where: short stacking energy: -170.599 Base-Backbone interact. energy: -3.274 local terms energy: -204.302424 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -82.800 (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: 110 Temperature: 1.350000 Total energy: -580.477510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477510 (E_RNA) where: Base-Base interactions energy: -319.775 where: short stacking energy: -141.829 Base-Backbone interact. energy: 0.646 local terms energy: -180.347804 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: -81.000 (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: 111 Temperature: 0.900000 Total energy: -969.968448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.968448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.368448 (E_RNA) where: Base-Base interactions energy: -597.830 where: short stacking energy: -269.645 Base-Backbone interact. energy: -0.264 local terms energy: -287.274018 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: -84.600 (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: 111 Temperature: 0.950000 Total energy: -937.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.047613 (E_RNA) where: Base-Base interactions energy: -568.427 where: short stacking energy: -285.795 Base-Backbone interact. energy: -1.410 local terms energy: -281.210828 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -898.553351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.553351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.153351 (E_RNA) where: Base-Base interactions energy: -527.328 where: short stacking energy: -240.701 Base-Backbone interact. energy: -1.202 local terms energy: -283.623145 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -77.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -914.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.708313 (E_RNA) where: Base-Base interactions energy: -561.221 where: short stacking energy: -262.664 Base-Backbone interact. energy: -0.323 local terms energy: -266.163963 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: -86.400 (S_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: 111 Temperature: 1.100000 Total energy: -849.219491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.219491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.819491 (E_RNA) where: Base-Base interactions energy: -512.130 where: short stacking energy: -233.599 Base-Backbone interact. energy: 2.792 local terms energy: -253.481570 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -794.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.357810 (E_RNA) where: Base-Base interactions energy: -470.088 where: short stacking energy: -221.304 Base-Backbone interact. energy: -1.559 local terms energy: -238.710352 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -84.600 (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: 111 Temperature: 1.200000 Total energy: -618.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835404 (E_RNA) where: Base-Base interactions energy: -327.228 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.188 local terms energy: -204.419318 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -657.140513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.140513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340513 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -193.127 Base-Backbone interact. energy: 0.527 local terms energy: -208.833427 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -82.800 (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: 111 Temperature: 1.300000 Total energy: -644.254707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.254707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854707 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.027 local terms energy: -218.354641 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: -86.400 (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: 111 Temperature: 1.350000 Total energy: -577.830731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.230731 (E_RNA) where: Base-Base interactions energy: -311.327 where: short stacking energy: -144.161 Base-Backbone interact. energy: 0.295 local terms energy: -182.199158 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: -84.600 (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: 112 Temperature: 0.900000 Total energy: -956.825949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.825949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.225949 (E_RNA) where: Base-Base interactions energy: -575.243 where: short stacking energy: -278.416 Base-Backbone interact. energy: -0.176 local terms energy: -296.806461 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -84.600 (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: 112 Temperature: 0.950000 Total energy: -935.921557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.921557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.521557 (E_RNA) where: Base-Base interactions energy: -552.890 where: short stacking energy: -276.350 Base-Backbone interact. energy: -0.301 local terms energy: -296.330392 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -85.684 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -925.966006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.966006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.566006 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -263.103 Base-Backbone interact. energy: -0.317 local terms energy: -278.004864 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: -86.400 (S_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: 112 Temperature: 1.050000 Total energy: -897.308025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.908025 (E_RNA) where: Base-Base interactions energy: -552.062 where: short stacking energy: -255.166 Base-Backbone interact. energy: -0.423 local terms energy: -258.423045 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -824.112622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.112622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.712622 (E_RNA) where: Base-Base interactions energy: -500.784 where: short stacking energy: -223.405 Base-Backbone interact. energy: -0.505 local terms energy: -236.423132 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -813.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.562980 (E_RNA) where: Base-Base interactions energy: -471.919 where: short stacking energy: -227.212 Base-Backbone interact. energy: -0.643 local terms energy: -255.001181 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -86.400 (S_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: 112 Temperature: 1.200000 Total energy: -668.298057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898057 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -165.523 Base-Backbone interact. energy: -2.709 local terms energy: -215.861347 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -600.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016700 (E_RNA) where: Base-Base interactions energy: -310.504 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.782 local terms energy: -202.731674 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -571.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438512 (E_RNA) where: Base-Base interactions energy: -293.230 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.911 local terms energy: -194.119360 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: -84.600 (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: 112 Temperature: 1.350000 Total energy: -566.727413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927413 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -142.110 Base-Backbone interact. energy: 3.236 local terms energy: -180.949686 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: -82.800 (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: 113 Temperature: 0.900000 Total energy: -965.275050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.875050 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -275.838 Base-Backbone interact. energy: -0.383 local terms energy: -291.922304 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -925.284783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.284783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.684783 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -262.955 Base-Backbone interact. energy: -0.410 local terms energy: -295.051254 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: -84.600 (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: 113 Temperature: 1.000000 Total energy: -897.040961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.040961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.640961 (E_RNA) where: Base-Base interactions energy: -532.879 where: short stacking energy: -260.031 Base-Backbone interact. energy: -0.622 local terms energy: -277.138975 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -879.697973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.697973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.497973 (E_RNA) where: Base-Base interactions energy: -520.612 where: short stacking energy: -255.355 Base-Backbone interact. energy: -0.984 local terms energy: -278.901292 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -792.651377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.651377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.251377 (E_RNA) where: Base-Base interactions energy: -458.762 where: short stacking energy: -208.792 Base-Backbone interact. energy: -0.525 local terms energy: -246.964686 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -780.815030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.815030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.415030 (E_RNA) where: Base-Base interactions energy: -470.971 where: short stacking energy: -213.424 Base-Backbone interact. energy: -0.783 local terms energy: -222.661166 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: -86.400 (S_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: 113 Temperature: 1.200000 Total energy: -705.671917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.071917 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -196.268 Base-Backbone interact. energy: -1.547 local terms energy: -227.177538 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: -84.600 (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: 113 Temperature: 1.250000 Total energy: -597.207224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.207224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.207224 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -151.739 Base-Backbone interact. energy: 1.732 local terms energy: -189.006808 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: -81.000 (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: 113 Temperature: 1.300000 Total energy: -631.321480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.321480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721480 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.675 local terms energy: -203.656083 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: -84.600 (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: 113 Temperature: 1.350000 Total energy: -547.541607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.541607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.941607 (E_RNA) where: Base-Base interactions energy: -284.074 where: short stacking energy: -128.528 Base-Backbone interact. energy: 0.588 local terms energy: -179.455813 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: -84.600 (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: 114 Temperature: 0.900000 Total energy: -969.206184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.206184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.806184 (E_RNA) where: Base-Base interactions energy: -586.988 where: short stacking energy: -260.195 Base-Backbone interact. energy: -0.332 local terms energy: -295.486341 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -913.095945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.095945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.695945 (E_RNA) where: Base-Base interactions energy: -543.189 where: short stacking energy: -243.938 Base-Backbone interact. energy: -0.187 local terms energy: -283.320212 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -892.653349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.653349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.253349 (E_RNA) where: Base-Base interactions energy: -525.591 where: short stacking energy: -246.063 Base-Backbone interact. energy: -2.307 local terms energy: -278.355663 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -73.644 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -874.941401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.941401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.341401 (E_RNA) where: Base-Base interactions energy: -519.203 where: short stacking energy: -231.934 Base-Backbone interact. energy: -0.701 local terms energy: -270.437260 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: -84.600 (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: 114 Temperature: 1.100000 Total energy: -826.090166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.090166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.690166 (E_RNA) where: Base-Base interactions energy: -482.858 where: short stacking energy: -245.591 Base-Backbone interact. energy: -0.291 local terms energy: -256.541734 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -784.722310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.722310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.322310 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -209.654 Base-Backbone interact. energy: -1.210 local terms energy: -219.889438 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -706.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324941 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -192.406 Base-Backbone interact. energy: 1.287 local terms energy: -218.701538 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -578.561559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361559 (E_RNA) where: Base-Base interactions energy: -299.176 where: short stacking energy: -137.318 Base-Backbone interact. energy: 1.941 local terms energy: -202.126376 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -605.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010101 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.876 local terms energy: -187.028333 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: -86.400 (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: 114 Temperature: 1.350000 Total energy: -555.282184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682184 (E_RNA) where: Base-Base interactions energy: -296.179 where: short stacking energy: -136.407 Base-Backbone interact. energy: 7.642 local terms energy: -182.144907 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: -84.600 (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: 115 Temperature: 0.900000 Total energy: -970.914704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.914704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.514704 (E_RNA) where: Base-Base interactions energy: -592.042 where: short stacking energy: -279.016 Base-Backbone interact. energy: 1.180 local terms energy: -293.652692 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -81.163 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -943.302838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.302838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.702838 (E_RNA) where: Base-Base interactions energy: -579.934 where: short stacking energy: -260.073 Base-Backbone interact. energy: 0.923 local terms energy: -279.691795 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: -84.600 (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: 115 Temperature: 1.000000 Total energy: -900.866613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.866613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.266613 (E_RNA) where: Base-Base interactions energy: -533.523 where: short stacking energy: -255.119 Base-Backbone interact. energy: -1.281 local terms energy: -281.462664 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -84.600 (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: 115 Temperature: 1.050000 Total energy: -846.738903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.738903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.338903 (E_RNA) where: Base-Base interactions energy: -506.330 where: short stacking energy: -263.069 Base-Backbone interact. energy: -0.117 local terms energy: -253.892134 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: -86.400 (S_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: 115 Temperature: 1.100000 Total energy: -855.844023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.844023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.444023 (E_RNA) where: Base-Base interactions energy: -510.476 where: short stacking energy: -228.512 Base-Backbone interact. energy: 0.815 local terms energy: -259.782846 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -731.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.895284 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.845 local terms energy: -209.066616 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -724.293363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.293363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.293363 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -199.377 Base-Backbone interact. energy: -0.915 local terms energy: -226.990372 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: -81.000 (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: 115 Temperature: 1.250000 Total energy: -618.942666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.942666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342666 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -162.891 Base-Backbone interact. energy: 2.437 local terms energy: -182.504710 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -84.600 (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: 115 Temperature: 1.300000 Total energy: -583.630860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.030860 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.672 local terms energy: -199.700113 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: -84.600 (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: 115 Temperature: 1.350000 Total energy: -577.571649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.571649 (E_RNA) where: Base-Base interactions energy: -313.334 where: short stacking energy: -123.116 Base-Backbone interact. energy: -1.273 local terms energy: -181.965093 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: -81.000 (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: -947.003197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.603197 (E_RNA) where: Base-Base interactions energy: -559.967 where: short stacking energy: -255.629 Base-Backbone interact. energy: -1.544 local terms energy: -299.092165 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: -86.400 (S_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: 116 Temperature: 0.950000 Total energy: -939.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.308686 (E_RNA) where: Base-Base interactions energy: -575.106 where: short stacking energy: -274.747 Base-Backbone interact. energy: 0.233 local terms energy: -278.435855 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -894.861670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.861670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.261670 (E_RNA) where: Base-Base interactions energy: -541.062 where: short stacking energy: -258.120 Base-Backbone interact. energy: 0.402 local terms energy: -269.601858 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: -84.600 (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: 116 Temperature: 1.050000 Total energy: -847.118313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.118313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.318313 (E_RNA) where: Base-Base interactions energy: -505.536 where: short stacking energy: -249.085 Base-Backbone interact. energy: -0.397 local terms energy: -258.385777 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: -82.800 (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: 116 Temperature: 1.100000 Total energy: -847.717817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.717817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.317817 (E_RNA) where: Base-Base interactions energy: -499.754 where: short stacking energy: -221.421 Base-Backbone interact. energy: -2.571 local terms energy: -258.992640 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -751.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.779424 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -191.396 Base-Backbone interact. energy: -0.262 local terms energy: -231.095994 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: -84.600 (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: 116 Temperature: 1.200000 Total energy: -680.089008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489008 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -188.948 Base-Backbone interact. energy: 2.193 local terms energy: -216.754065 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -84.600 (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: 116 Temperature: 1.250000 Total energy: -629.158418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.158418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158418 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -159.333 Base-Backbone interact. energy: 2.921 local terms energy: -212.731633 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: -81.000 (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: 116 Temperature: 1.300000 Total energy: -571.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.523714 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.548 local terms energy: -192.870934 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: -84.600 (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: 116 Temperature: 1.350000 Total energy: -601.874117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874117 (E_RNA) where: Base-Base interactions energy: -328.899 where: short stacking energy: -140.623 Base-Backbone interact. energy: 1.496 local terms energy: -193.471440 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: -81.000 (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: -938.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.962718 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -267.642 Base-Backbone interact. energy: -0.245 local terms energy: -288.685712 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: -82.800 (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: 117 Temperature: 0.950000 Total energy: -913.359136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.359136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.559136 (E_RNA) where: Base-Base interactions energy: -550.375 where: short stacking energy: -276.407 Base-Backbone interact. energy: -2.060 local terms energy: -278.123955 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: -82.800 (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: 117 Temperature: 1.000000 Total energy: -909.786934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.786934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.386934 (E_RNA) where: Base-Base interactions energy: -545.021 where: short stacking energy: -260.572 Base-Backbone interact. energy: -1.703 local terms energy: -276.662122 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: -86.400 (S_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: 117 Temperature: 1.050000 Total energy: -844.028791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.028791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.428791 (E_RNA) where: Base-Base interactions energy: -500.431 where: short stacking energy: -240.431 Base-Backbone interact. energy: 2.047 local terms energy: -261.045089 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: -84.600 (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: 117 Temperature: 1.100000 Total energy: -839.492762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.492762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.092762 (E_RNA) where: Base-Base interactions energy: -496.709 where: short stacking energy: -227.868 Base-Backbone interact. energy: -0.497 local terms energy: -255.886547 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -746.082465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.082465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.682465 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.385 local terms energy: -229.697522 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -86.400 (S_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: 117 Temperature: 1.200000 Total energy: -663.469670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869670 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.865 local terms energy: -217.004854 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: -84.600 (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: 117 Temperature: 1.250000 Total energy: -584.276058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876058 (E_RNA) where: Base-Base interactions energy: -301.230 where: short stacking energy: -136.673 Base-Backbone interact. energy: -1.256 local terms energy: -195.390295 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -570.391068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.391068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791068 (E_RNA) where: Base-Base interactions energy: -298.035 where: short stacking energy: -136.648 Base-Backbone interact. energy: -1.038 local terms energy: -186.717972 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: -84.600 (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: 117 Temperature: 1.350000 Total energy: -572.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684877 (E_RNA) where: Base-Base interactions energy: -306.047 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.091 local terms energy: -185.546638 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: -81.000 (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: -941.422428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.422428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.022428 (E_RNA) where: Base-Base interactions energy: -567.322 where: short stacking energy: -263.046 Base-Backbone interact. energy: 0.722 local terms energy: -288.422640 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -907.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.826508 (E_RNA) where: Base-Base interactions energy: -539.688 where: short stacking energy: -267.904 Base-Backbone interact. energy: 0.211 local terms energy: -281.348726 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: -86.400 (S_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: 118 Temperature: 1.000000 Total energy: -892.562229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.562229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.962229 (E_RNA) where: Base-Base interactions energy: -537.943 where: short stacking energy: -245.035 Base-Backbone interact. energy: -0.184 local terms energy: -269.835166 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: -84.600 (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: 118 Temperature: 1.050000 Total energy: -833.977953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.977953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.577953 (E_RNA) where: Base-Base interactions energy: -481.009 where: short stacking energy: -219.375 Base-Backbone interact. energy: -1.730 local terms energy: -264.838763 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -832.935497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.335497 (E_RNA) where: Base-Base interactions energy: -497.174 where: short stacking energy: -240.700 Base-Backbone interact. energy: 0.668 local terms energy: -251.829580 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -70.927 Dist. restrs. and SS energy: -84.600 (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: 118 Temperature: 1.150000 Total energy: -753.049633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.049633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.449633 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -205.008 Base-Backbone interact. energy: -1.016 local terms energy: -240.821787 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: -84.600 (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: 118 Temperature: 1.200000 Total energy: -734.100887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.100887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.700887 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -198.722 Base-Backbone interact. energy: -1.148 local terms energy: -226.075882 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -588.324067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.924067 (E_RNA) where: Base-Base interactions energy: -308.676 where: short stacking energy: -150.399 Base-Backbone interact. energy: -1.005 local terms energy: -192.243109 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -579.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.259192 (E_RNA) where: Base-Base interactions energy: -301.351 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.778 local terms energy: -193.130899 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: -84.600 (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: 118 Temperature: 1.350000 Total energy: -544.534156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934156 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -124.185 Base-Backbone interact. energy: -2.931 local terms energy: -178.465764 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: -84.600 (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: 119 Temperature: 0.900000 Total energy: -940.533570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.533570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.133570 (E_RNA) where: Base-Base interactions energy: -570.406 where: short stacking energy: -270.355 Base-Backbone interact. energy: -0.278 local terms energy: -283.449266 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -945.236708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.236708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.436708 (E_RNA) where: Base-Base interactions energy: -560.785 where: short stacking energy: -272.193 Base-Backbone interact. energy: -0.865 local terms energy: -300.786303 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: -82.800 (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: 119 Temperature: 1.000000 Total energy: -889.395912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.395912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.595912 (E_RNA) where: Base-Base interactions energy: -528.918 where: short stacking energy: -241.553 Base-Backbone interact. energy: -0.827 local terms energy: -276.850826 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: -82.800 (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: 119 Temperature: 1.050000 Total energy: -869.249685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.249685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.649685 (E_RNA) where: Base-Base interactions energy: -516.142 where: short stacking energy: -245.517 Base-Backbone interact. energy: -0.126 local terms energy: -268.381390 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -84.600 (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: 119 Temperature: 1.100000 Total energy: -827.136622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.136622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.736622 (E_RNA) where: Base-Base interactions energy: -483.095 where: short stacking energy: -228.447 Base-Backbone interact. energy: -0.651 local terms energy: -256.990439 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -751.743266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.743266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.343266 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -197.255 Base-Backbone interact. energy: 0.706 local terms energy: -238.448735 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -86.400 (S_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: 119 Temperature: 1.200000 Total energy: -685.664927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.664927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264927 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.538 local terms energy: -191.264939 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: -86.400 (S_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: 119 Temperature: 1.250000 Total energy: -591.848796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448796 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -136.645 Base-Backbone interact. energy: -1.743 local terms energy: -180.337455 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -590.997013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397013 (E_RNA) where: Base-Base interactions energy: -333.951 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.585 local terms energy: -171.861587 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: -84.600 (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: 119 Temperature: 1.350000 Total energy: -557.193936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193936 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.421 local terms energy: -204.486831 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: -81.000 (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: 120 Temperature: 0.900000 Total energy: -926.121266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.121266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.721266 (E_RNA) where: Base-Base interactions energy: -549.732 where: short stacking energy: -278.306 Base-Backbone interact. energy: -1.735 local terms energy: -288.253880 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -915.501742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.501742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.101742 (E_RNA) where: Base-Base interactions energy: -553.434 where: short stacking energy: -271.602 Base-Backbone interact. energy: -0.675 local terms energy: -274.992819 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: -86.400 (S_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: -896.932956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.932956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.532956 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -263.096 Base-Backbone interact. energy: -1.058 local terms energy: -282.336575 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: -86.400 (S_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: 120 Temperature: 1.050000 Total energy: -843.706508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.706508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.106508 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.452 local terms energy: -245.943213 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: -84.600 (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: 120 Temperature: 1.100000 Total energy: -815.256929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.256929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.656929 (E_RNA) where: Base-Base interactions energy: -491.837 where: short stacking energy: -231.584 Base-Backbone interact. energy: 0.104 local terms energy: -238.924491 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: -84.600 (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: 120 Temperature: 1.150000 Total energy: -751.365111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.365111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.965111 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -207.465 Base-Backbone interact. energy: 0.420 local terms energy: -236.572087 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -707.908943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.908943 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -197.575 Base-Backbone interact. energy: -1.110 local terms energy: -217.710047 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -608.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541909 (E_RNA) where: Base-Base interactions energy: -321.091 where: short stacking energy: -127.110 Base-Backbone interact. energy: -1.237 local terms energy: -201.214501 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: -84.600 (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: 120 Temperature: 1.300000 Total energy: -570.119152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.719152 (E_RNA) where: Base-Base interactions energy: -293.559 where: short stacking energy: -135.068 Base-Backbone interact. energy: 1.081 local terms energy: -191.241297 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: -86.400 (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: -556.026446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.026446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626446 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -127.402 Base-Backbone interact. energy: -2.082 local terms energy: -169.653659 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: -86.400 (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: 121 Temperature: 0.900000 Total energy: -936.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.993707 (E_RNA) where: Base-Base interactions energy: -557.895 where: short stacking energy: -275.741 Base-Backbone interact. energy: -0.727 local terms energy: -291.371514 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -81.735 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -934.783502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.783502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.383502 (E_RNA) where: Base-Base interactions energy: -559.531 where: short stacking energy: -260.470 Base-Backbone interact. energy: -1.657 local terms energy: -287.194966 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: -86.400 (S_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: -878.378655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.378655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.378655 (E_RNA) where: Base-Base interactions energy: -528.288 where: short stacking energy: -251.719 Base-Backbone interact. energy: -0.228 local terms energy: -268.862541 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: -81.000 (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: 121 Temperature: 1.050000 Total energy: -872.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.416858 (E_RNA) where: Base-Base interactions energy: -528.026 where: short stacking energy: -243.498 Base-Backbone interact. energy: 0.025 local terms energy: -258.414941 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -86.400 (S_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: 121 Temperature: 1.100000 Total energy: -802.907082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.907082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.507082 (E_RNA) where: Base-Base interactions energy: -463.456 where: short stacking energy: -215.072 Base-Backbone interact. energy: -2.528 local terms energy: -250.523412 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -726.792253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.792253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.192253 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -207.285 Base-Backbone interact. energy: -0.257 local terms energy: -228.365402 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: -84.600 (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: 121 Temperature: 1.200000 Total energy: -714.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.617340 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -202.501 Base-Backbone interact. energy: 0.815 local terms energy: -216.825830 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -629.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976982 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -154.984 Base-Backbone interact. energy: 1.837 local terms energy: -217.877483 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: -84.600 (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: 121 Temperature: 1.300000 Total energy: -582.471622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671622 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.962 local terms energy: -171.540967 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: -82.800 (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: 121 Temperature: 1.350000 Total energy: -577.303687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503687 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.274 local terms energy: -186.462482 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: -82.800 (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: 122 Temperature: 0.900000 Total energy: -953.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.937537 (E_RNA) where: Base-Base interactions energy: -577.081 where: short stacking energy: -262.282 Base-Backbone interact. energy: -1.349 local terms energy: -288.506996 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -919.668536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.668536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.268536 (E_RNA) where: Base-Base interactions energy: -539.826 where: short stacking energy: -263.556 Base-Backbone interact. energy: -1.084 local terms energy: -292.358408 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: -86.400 (S_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: 122 Temperature: 1.000000 Total energy: -906.375986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.375986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.975986 (E_RNA) where: Base-Base interactions energy: -550.053 where: short stacking energy: -249.214 Base-Backbone interact. energy: -0.519 local terms energy: -269.404108 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -843.343660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.343660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.743660 (E_RNA) where: Base-Base interactions energy: -491.300 where: short stacking energy: -239.840 Base-Backbone interact. energy: 1.004 local terms energy: -268.447237 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: -84.600 (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: 122 Temperature: 1.100000 Total energy: -829.147117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.147117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.347117 (E_RNA) where: Base-Base interactions energy: -484.566 where: short stacking energy: -240.769 Base-Backbone interact. energy: -1.022 local terms energy: -260.758843 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: -82.800 (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: 122 Temperature: 1.150000 Total energy: -776.060568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.060568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.460568 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -214.083 Base-Backbone interact. energy: -1.035 local terms energy: -227.879659 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: -84.600 (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: 122 Temperature: 1.200000 Total energy: -705.038185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.038185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.238185 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -189.886 Base-Backbone interact. energy: 0.881 local terms energy: -238.868641 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: -82.800 (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: -625.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304219 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.987 local terms energy: -201.958909 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: -84.600 (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: 122 Temperature: 1.300000 Total energy: -608.247112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847112 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -150.389 Base-Backbone interact. energy: -1.419 local terms energy: -190.604487 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: -86.400 (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: 122 Temperature: 1.350000 Total energy: -549.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.865823 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -112.281 Base-Backbone interact. energy: 0.036 local terms energy: -168.910758 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: -81.000 (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: 123 Temperature: 0.900000 Total energy: -953.582069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.582069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.182069 (E_RNA) where: Base-Base interactions energy: -562.648 where: short stacking energy: -268.643 Base-Backbone interact. energy: -0.457 local terms energy: -304.076718 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: -86.400 (S_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: 123 Temperature: 0.950000 Total energy: -936.724515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.724515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.324515 (E_RNA) where: Base-Base interactions energy: -564.823 where: short stacking energy: -255.495 Base-Backbone interact. energy: 0.538 local terms energy: -286.038808 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -896.044021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.044021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.644021 (E_RNA) where: Base-Base interactions energy: -546.473 where: short stacking energy: -255.879 Base-Backbone interact. energy: -1.766 local terms energy: -261.404377 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -841.232956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.232956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.832956 (E_RNA) where: Base-Base interactions energy: -501.781 where: short stacking energy: -236.557 Base-Backbone interact. energy: -0.718 local terms energy: -252.334158 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: -86.400 (S_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: -776.610256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.610256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.010256 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -209.627 Base-Backbone interact. energy: -1.281 local terms energy: -254.845388 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: -84.600 (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: 123 Temperature: 1.150000 Total energy: -691.833729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.833729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433729 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -182.767 Base-Backbone interact. energy: 0.548 local terms energy: -217.219421 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -86.400 (S_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: -732.288837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.288837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.888837 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.268 local terms energy: -227.278451 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -613.996191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.196191 (E_RNA) where: Base-Base interactions energy: -322.464 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.341 local terms energy: -208.390812 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: -82.800 (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: 123 Temperature: 1.300000 Total energy: -616.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659637 (E_RNA) where: Base-Base interactions energy: -339.509 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.588 local terms energy: -193.563259 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: -82.800 (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: 123 Temperature: 1.350000 Total energy: -569.047315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247315 (E_RNA) where: Base-Base interactions energy: -300.029 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.872 local terms energy: -185.346617 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: -82.800 (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: 124 Temperature: 0.900000 Total energy: -962.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.576996 (E_RNA) where: Base-Base interactions energy: -582.621 where: short stacking energy: -286.290 Base-Backbone interact. energy: -0.115 local terms energy: -298.840881 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -81.371 Dist. restrs. and SS energy: -81.000 (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: 124 Temperature: 0.950000 Total energy: -924.700170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.700170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.300170 (E_RNA) where: Base-Base interactions energy: -545.203 where: short stacking energy: -248.994 Base-Backbone interact. energy: -0.189 local terms energy: -292.908030 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -81.047 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -918.130879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.130879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.730879 (E_RNA) where: Base-Base interactions energy: -545.068 where: short stacking energy: -255.449 Base-Backbone interact. energy: -0.131 local terms energy: -286.531970 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -837.258061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.258061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.858061 (E_RNA) where: Base-Base interactions energy: -490.676 where: short stacking energy: -236.265 Base-Backbone interact. energy: 1.470 local terms energy: -261.651393 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -785.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.796382 (E_RNA) where: Base-Base interactions energy: -446.289 where: short stacking energy: -211.502 Base-Backbone interact. energy: -1.014 local terms energy: -251.493450 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -649.530355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.530355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930355 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -161.558 Base-Backbone interact. energy: 1.153 local terms energy: -211.192715 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: -84.600 (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: -725.475822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.475822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.875822 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -191.922 Base-Backbone interact. energy: 2.044 local terms energy: -225.200026 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: -84.600 (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: 124 Temperature: 1.250000 Total energy: -647.383566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.383566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783566 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.855 local terms energy: -227.313182 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: -84.600 (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: 124 Temperature: 1.300000 Total energy: -620.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526309 (E_RNA) where: Base-Base interactions energy: -339.883 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.976 local terms energy: -196.667089 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: -82.800 (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: 124 Temperature: 1.350000 Total energy: -577.531747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131747 (E_RNA) where: Base-Base interactions energy: -288.368 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.750 local terms energy: -202.014131 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: -86.400 (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: 125 Temperature: 0.900000 Total energy: -975.158877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.158877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.558877 (E_RNA) where: Base-Base interactions energy: -592.996 where: short stacking energy: -287.073 Base-Backbone interact. energy: -0.084 local terms energy: -297.478891 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -83.133 Dist. restrs. and SS energy: -84.600 (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: 125 Temperature: 0.950000 Total energy: -927.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.542337 (E_RNA) where: Base-Base interactions energy: -552.155 where: short stacking energy: -265.540 Base-Backbone interact. energy: -1.230 local terms energy: -291.157470 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: -82.800 (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: 125 Temperature: 1.000000 Total energy: -894.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.640793 (E_RNA) where: Base-Base interactions energy: -514.347 where: short stacking energy: -255.493 Base-Backbone interact. energy: -0.311 local terms energy: -294.982536 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: -84.600 (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: 125 Temperature: 1.050000 Total energy: -842.382633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.382633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.982633 (E_RNA) where: Base-Base interactions energy: -514.893 where: short stacking energy: -240.618 Base-Backbone interact. energy: -1.327 local terms energy: -239.762578 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -821.953734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.953734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.553734 (E_RNA) where: Base-Base interactions energy: -478.168 where: short stacking energy: -227.794 Base-Backbone interact. energy: 0.282 local terms energy: -257.668479 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: -86.400 (S_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: 125 Temperature: 1.150000 Total energy: -703.352352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.352352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.752352 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -174.765 Base-Backbone interact. energy: -1.571 local terms energy: -231.444018 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: -84.600 (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: 125 Temperature: 1.200000 Total energy: -661.941721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.941721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141721 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.126 local terms energy: -212.057970 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: -82.800 (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: 125 Temperature: 1.250000 Total energy: -606.319375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919375 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.420 local terms energy: -216.250562 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -610.006891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.606891 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.985 local terms energy: -199.360194 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -86.400 (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: 125 Temperature: 1.350000 Total energy: -549.777352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.377352 (E_RNA) where: Base-Base interactions energy: -281.031 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.516 local terms energy: -181.829833 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: -86.400 (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: 126 Temperature: 0.900000 Total energy: -970.723170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.723170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.323170 (E_RNA) where: Base-Base interactions energy: -583.807 where: short stacking energy: -278.775 Base-Backbone interact. energy: -0.248 local terms energy: -300.268278 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -903.350203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.350203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950203 (E_RNA) where: Base-Base interactions energy: -543.845 where: short stacking energy: -264.509 Base-Backbone interact. energy: 0.895 local terms energy: -274.000577 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -891.448514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.448514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.048514 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -263.389 Base-Backbone interact. energy: 0.332 local terms energy: -281.900128 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -833.104206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.104206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.304206 (E_RNA) where: Base-Base interactions energy: -473.720 where: short stacking energy: -228.138 Base-Backbone interact. energy: -0.706 local terms energy: -275.877740 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: -82.800 (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: 126 Temperature: 1.100000 Total energy: -802.969066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.969066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.569066 (E_RNA) where: Base-Base interactions energy: -480.353 where: short stacking energy: -227.991 Base-Backbone interact. energy: -0.691 local terms energy: -235.524594 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: -86.400 (S_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: 126 Temperature: 1.150000 Total energy: -707.857913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.857913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.257913 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -201.557 Base-Backbone interact. energy: 1.460 local terms energy: -215.476086 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -84.600 (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: 126 Temperature: 1.200000 Total energy: -632.887371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.887371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487371 (E_RNA) where: Base-Base interactions energy: -345.564 where: short stacking energy: -142.178 Base-Backbone interact. energy: -1.095 local terms energy: -199.828898 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: -86.400 (S_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: -647.769957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.769957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.969957 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -189.465 Base-Backbone interact. energy: -0.738 local terms energy: -197.840074 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -82.800 (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: 126 Temperature: 1.300000 Total energy: -594.279104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.479104 (E_RNA) where: Base-Base interactions energy: -328.142 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.694 local terms energy: -184.030938 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: -82.800 (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: 126 Temperature: 1.350000 Total energy: -582.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.462205 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -129.950 Base-Backbone interact. energy: -1.930 local terms energy: -185.841478 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: -77.400 (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: 127 Temperature: 0.900000 Total energy: -960.324570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.324570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.924570 (E_RNA) where: Base-Base interactions energy: -591.154 where: short stacking energy: -277.604 Base-Backbone interact. energy: 0.429 local terms energy: -283.199985 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -906.614249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.614249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.214249 (E_RNA) where: Base-Base interactions energy: -545.006 where: short stacking energy: -252.903 Base-Backbone interact. energy: -0.208 local terms energy: -275.000576 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -880.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.474281 (E_RNA) where: Base-Base interactions energy: -517.932 where: short stacking energy: -267.499 Base-Backbone interact. energy: -0.239 local terms energy: -276.303450 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -803.158776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.158776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.758776 (E_RNA) where: Base-Base interactions energy: -475.488 where: short stacking energy: -214.445 Base-Backbone interact. energy: -0.964 local terms energy: -240.307023 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -805.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.529082 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -240.743 Base-Backbone interact. energy: -0.490 local terms energy: -240.992520 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: -86.400 (S_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: 127 Temperature: 1.150000 Total energy: -684.863752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.863752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063752 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.463 local terms energy: -224.208765 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: -82.800 (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: 127 Temperature: 1.200000 Total energy: -663.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194629 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -183.980 Base-Backbone interact. energy: 0.656 local terms energy: -220.896150 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -657.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136984 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -171.607 Base-Backbone interact. energy: -1.392 local terms energy: -191.217907 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: -86.400 (S_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: -607.249672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849672 (E_RNA) where: Base-Base interactions energy: -320.512 where: short stacking energy: -147.842 Base-Backbone interact. energy: 0.652 local terms energy: -200.989703 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: -86.400 (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: 127 Temperature: 1.350000 Total energy: -625.091645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.091645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491645 (E_RNA) where: Base-Base interactions energy: -331.970 where: short stacking energy: -146.936 Base-Backbone interact. energy: 3.015 local terms energy: -211.536715 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: -84.600 (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: 128 Temperature: 0.900000 Total energy: -942.496694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.496694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.096694 (E_RNA) where: Base-Base interactions energy: -566.221 where: short stacking energy: -257.330 Base-Backbone interact. energy: -0.457 local terms energy: -289.418335 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -922.940378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.940378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.540378 (E_RNA) where: Base-Base interactions energy: -547.291 where: short stacking energy: -258.181 Base-Backbone interact. energy: -1.191 local terms energy: -288.058633 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -864.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.530479 (E_RNA) where: Base-Base interactions energy: -499.627 where: short stacking energy: -250.514 Base-Backbone interact. energy: -1.409 local terms energy: -277.493943 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: -86.400 (S_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: 128 Temperature: 1.050000 Total energy: -837.342477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.342477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.942477 (E_RNA) where: Base-Base interactions energy: -503.014 where: short stacking energy: -228.924 Base-Backbone interact. energy: -2.417 local terms energy: -245.511311 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -807.220297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.220297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.820297 (E_RNA) where: Base-Base interactions energy: -476.267 where: short stacking energy: -230.173 Base-Backbone interact. energy: -0.848 local terms energy: -243.705627 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -86.400 (S_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: 128 Temperature: 1.150000 Total energy: -720.862389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.862389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.462389 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -195.613 Base-Backbone interact. energy: -0.944 local terms energy: -239.276526 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -644.487466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.487466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087466 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -162.075 Base-Backbone interact. energy: -1.481 local terms energy: -195.010512 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -625.589102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789102 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.961 local terms energy: -192.717062 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: -82.800 (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: 128 Temperature: 1.300000 Total energy: -604.173129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573129 (E_RNA) where: Base-Base interactions energy: -332.591 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.617 local terms energy: -197.599310 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: -75.600 (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: 128 Temperature: 1.350000 Total energy: -582.105416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505416 (E_RNA) where: Base-Base interactions energy: -318.812 where: short stacking energy: -160.114 Base-Backbone interact. energy: 1.943 local terms energy: -180.636545 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: -84.600 (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: 129 Temperature: 0.900000 Total energy: -954.017240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.617240 (E_RNA) where: Base-Base interactions energy: -583.730 where: short stacking energy: -269.413 Base-Backbone interact. energy: 0.563 local terms energy: -284.450145 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -890.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.399245 (E_RNA) where: Base-Base interactions energy: -538.550 where: short stacking energy: -238.058 Base-Backbone interact. energy: -0.261 local terms energy: -265.588289 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -882.211439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.211439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.611439 (E_RNA) where: Base-Base interactions energy: -505.856 where: short stacking energy: -243.263 Base-Backbone interact. energy: 0.198 local terms energy: -291.953934 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: -84.600 (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: 129 Temperature: 1.050000 Total energy: -851.748574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.748574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.348574 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -231.320 Base-Backbone interact. energy: 0.650 local terms energy: -274.469670 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -805.953420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.953420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.553420 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -219.805 Base-Backbone interact. energy: -0.702 local terms energy: -250.488391 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -676.050352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.050352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650352 (E_RNA) where: Base-Base interactions energy: -352.719 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.879 local terms energy: -236.052070 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: -86.400 (S_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: 129 Temperature: 1.200000 Total energy: -675.522944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122944 (E_RNA) where: Base-Base interactions energy: -363.847 where: short stacking energy: -183.793 Base-Backbone interact. energy: 0.347 local terms energy: -225.623283 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -86.400 (S_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: 129 Temperature: 1.250000 Total energy: -618.635932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.635932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235932 (E_RNA) where: Base-Base interactions energy: -338.380 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.562 local terms energy: -202.293952 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -600.561464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961464 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -133.553 Base-Backbone interact. energy: -1.032 local terms energy: -202.443466 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: -84.600 (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: 129 Temperature: 1.350000 Total energy: -567.881110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481110 (E_RNA) where: Base-Base interactions energy: -303.438 where: short stacking energy: -128.656 Base-Backbone interact. energy: -1.358 local terms energy: -176.684883 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: -86.400 (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: 130 Temperature: 0.900000 Total energy: -954.519897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.519897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.119897 (E_RNA) where: Base-Base interactions energy: -569.558 where: short stacking energy: -269.374 Base-Backbone interact. energy: -0.682 local terms energy: -297.880190 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -909.323721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.323721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.923721 (E_RNA) where: Base-Base interactions energy: -545.262 where: short stacking energy: -250.198 Base-Backbone interact. energy: -1.090 local terms energy: -276.571438 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -878.758884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.758884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.158884 (E_RNA) where: Base-Base interactions energy: -506.025 where: short stacking energy: -254.297 Base-Backbone interact. energy: -0.346 local terms energy: -287.788001 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: -84.600 (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: 130 Temperature: 1.050000 Total energy: -838.299549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.299549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.899549 (E_RNA) where: Base-Base interactions energy: -500.288 where: short stacking energy: -220.198 Base-Backbone interact. energy: 0.334 local terms energy: -251.945357 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -807.016218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.016218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.416218 (E_RNA) where: Base-Base interactions energy: -473.468 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.928 local terms energy: -248.019983 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: -84.600 (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: 130 Temperature: 1.150000 Total energy: -672.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372922 (E_RNA) where: Base-Base interactions energy: -353.850 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.492 local terms energy: -234.031025 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: -84.600 (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: 130 Temperature: 1.200000 Total energy: -624.909051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309051 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.784 local terms energy: -201.963061 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: -84.600 (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: 130 Temperature: 1.250000 Total energy: -620.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.510472 (E_RNA) where: Base-Base interactions energy: -327.062 where: short stacking energy: -174.705 Base-Backbone interact. energy: -1.135 local terms energy: -206.314128 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -554.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.834774 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -133.214 Base-Backbone interact. energy: 0.027 local terms energy: -181.362140 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: -82.800 (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: 130 Temperature: 1.350000 Total energy: -562.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222007 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.672 local terms energy: -174.745406 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: -84.600 (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: 131 Temperature: 0.900000 Total energy: -969.993290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.593290 (E_RNA) where: Base-Base interactions energy: -589.219 where: short stacking energy: -284.363 Base-Backbone interact. energy: -0.640 local terms energy: -293.734217 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -895.241059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.241059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.841059 (E_RNA) where: Base-Base interactions energy: -528.852 where: short stacking energy: -274.220 Base-Backbone interact. energy: 0.717 local terms energy: -280.706334 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -86.400 (S_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: 131 Temperature: 1.000000 Total energy: -883.498546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.498546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.098546 (E_RNA) where: Base-Base interactions energy: -529.253 where: short stacking energy: -247.210 Base-Backbone interact. energy: 1.141 local terms energy: -268.986045 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -86.400 (S_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: 131 Temperature: 1.050000 Total energy: -830.605526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.605526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.205526 (E_RNA) where: Base-Base interactions energy: -478.245 where: short stacking energy: -227.167 Base-Backbone interact. energy: -0.197 local terms energy: -265.763752 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -808.216462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.816462 (E_RNA) where: Base-Base interactions energy: -472.752 where: short stacking energy: -242.651 Base-Backbone interact. energy: -0.895 local terms energy: -248.169828 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: -86.400 (S_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: 131 Temperature: 1.150000 Total energy: -672.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731497 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -166.632 Base-Backbone interact. energy: -1.676 local terms energy: -231.053206 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: -86.400 (S_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: 131 Temperature: 1.200000 Total energy: -672.712955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112955 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.049 local terms energy: -211.972871 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: -84.600 (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: 131 Temperature: 1.250000 Total energy: -597.794161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394161 (E_RNA) where: Base-Base interactions energy: -320.542 where: short stacking energy: -136.722 Base-Backbone interact. energy: 0.935 local terms energy: -191.787020 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -578.407142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.807142 (E_RNA) where: Base-Base interactions energy: -311.949 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.040 local terms energy: -181.818026 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: -84.600 (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: 131 Temperature: 1.350000 Total energy: -574.753410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.753410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.353410 (E_RNA) where: Base-Base interactions energy: -311.614 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.249 local terms energy: -176.490018 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: -86.400 (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: 132 Temperature: 0.900000 Total energy: -946.446127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.446127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.046127 (E_RNA) where: Base-Base interactions energy: -568.389 where: short stacking energy: -274.515 Base-Backbone interact. energy: 0.710 local terms energy: -292.366793 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -907.579714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.579714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.979714 (E_RNA) where: Base-Base interactions energy: -540.784 where: short stacking energy: -260.013 Base-Backbone interact. energy: 0.066 local terms energy: -282.261920 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -84.600 (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: 132 Temperature: 1.000000 Total energy: -897.129492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.129492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.529492 (E_RNA) where: Base-Base interactions energy: -532.247 where: short stacking energy: -243.836 Base-Backbone interact. energy: -1.269 local terms energy: -279.013258 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: -84.600 (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: 132 Temperature: 1.050000 Total energy: -856.236368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.236368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.636368 (E_RNA) where: Base-Base interactions energy: -508.932 where: short stacking energy: -227.216 Base-Backbone interact. energy: 0.385 local terms energy: -263.089302 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -84.600 (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: 132 Temperature: 1.100000 Total energy: -805.796181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.796181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.396181 (E_RNA) where: Base-Base interactions energy: -477.676 where: short stacking energy: -227.445 Base-Backbone interact. energy: 0.463 local terms energy: -242.182328 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: -86.400 (S_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: 132 Temperature: 1.150000 Total energy: -679.325702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725702 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -171.988 Base-Backbone interact. energy: -1.617 local terms energy: -223.993171 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -84.600 (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: 132 Temperature: 1.200000 Total energy: -682.139865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739865 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.973 local terms energy: -214.000045 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -614.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086654 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -141.982 Base-Backbone interact. energy: -1.003 local terms energy: -201.791870 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: -86.400 (S_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: -598.620806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020806 (E_RNA) where: Base-Base interactions energy: -330.787 where: short stacking energy: -159.781 Base-Backbone interact. energy: -1.036 local terms energy: -182.198525 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: -84.600 (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: -559.215150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.615150 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.031 local terms energy: -173.099964 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: -84.600 (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: 133 Temperature: 0.900000 Total energy: -950.113268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.113268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.713268 (E_RNA) where: Base-Base interactions energy: -587.752 where: short stacking energy: -272.960 Base-Backbone interact. energy: 1.406 local terms energy: -277.367713 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -916.139030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.139030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.739030 (E_RNA) where: Base-Base interactions energy: -559.360 where: short stacking energy: -277.521 Base-Backbone interact. energy: -0.784 local terms energy: -269.595621 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: -86.400 (S_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: 133 Temperature: 1.000000 Total energy: -883.072287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.072287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.672287 (E_RNA) where: Base-Base interactions energy: -540.248 where: short stacking energy: -237.040 Base-Backbone interact. energy: -0.015 local terms energy: -256.408322 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: -86.400 (S_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: 133 Temperature: 1.050000 Total energy: -872.664658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.664658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.264658 (E_RNA) where: Base-Base interactions energy: -505.952 where: short stacking energy: -246.903 Base-Backbone interact. energy: 0.525 local terms energy: -280.837637 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -756.503638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.503638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.103638 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -198.206 Base-Backbone interact. energy: -0.669 local terms energy: -244.239230 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -714.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.391086 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -173.111 Base-Backbone interact. energy: -1.440 local terms energy: -220.216436 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -84.600 (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: 133 Temperature: 1.200000 Total energy: -647.207140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.207140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807140 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.873 local terms energy: -204.881836 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: -77.400 (S_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: 133 Temperature: 1.250000 Total energy: -668.088645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.088645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488645 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -179.748 Base-Backbone interact. energy: -1.250 local terms energy: -208.044257 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: -84.600 (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: 133 Temperature: 1.300000 Total energy: -610.761253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961253 (E_RNA) where: Base-Base interactions energy: -321.082 where: short stacking energy: -156.174 Base-Backbone interact. energy: 3.284 local terms energy: -210.163881 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -82.800 (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: 133 Temperature: 1.350000 Total energy: -561.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282997 (E_RNA) where: Base-Base interactions energy: -291.666 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.876 local terms energy: -182.741025 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: -86.400 (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: 134 Temperature: 0.900000 Total energy: -960.620355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.620355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.020355 (E_RNA) where: Base-Base interactions energy: -563.378 where: short stacking energy: -280.899 Base-Backbone interact. energy: -0.429 local terms energy: -312.213066 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: -84.600 (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: 134 Temperature: 0.950000 Total energy: -923.224594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.224594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.824594 (E_RNA) where: Base-Base interactions energy: -563.269 where: short stacking energy: -264.970 Base-Backbone interact. energy: -0.034 local terms energy: -273.521813 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: -86.400 (S_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: 134 Temperature: 1.000000 Total energy: -911.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.663744 (E_RNA) where: Base-Base interactions energy: -532.569 where: short stacking energy: -246.357 Base-Backbone interact. energy: 0.874 local terms energy: -292.969394 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: -86.400 (S_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: 134 Temperature: 1.050000 Total energy: -844.613538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.613538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.013538 (E_RNA) where: Base-Base interactions energy: -492.184 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.128 local terms energy: -266.701520 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: -84.600 (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: 134 Temperature: 1.100000 Total energy: -758.396287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.396287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.796287 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -212.911 Base-Backbone interact. energy: -1.532 local terms energy: -241.762145 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: -84.600 (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: 134 Temperature: 1.150000 Total energy: -733.885999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.885999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.485999 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -199.485 Base-Backbone interact. energy: 0.496 local terms energy: -224.307408 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -630.791149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.791149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391149 (E_RNA) where: Base-Base interactions energy: -356.634 where: short stacking energy: -162.577 Base-Backbone interact. energy: 0.586 local terms energy: -188.343049 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -635.105656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.105656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705656 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.146 local terms energy: -185.749443 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -589.421803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.021803 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -138.572 Base-Backbone interact. energy: -2.786 local terms energy: -189.385823 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: -86.400 (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: 134 Temperature: 1.350000 Total energy: -594.662300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.062300 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -146.648 Base-Backbone interact. energy: 3.025 local terms energy: -226.393926 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: -84.600 (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: 135 Temperature: 0.900000 Total energy: -932.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.952153 (E_RNA) where: Base-Base interactions energy: -546.997 where: short stacking energy: -271.314 Base-Backbone interact. energy: -0.366 local terms energy: -298.588920 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -83.896 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -905.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.484401 (E_RNA) where: Base-Base interactions energy: -532.769 where: short stacking energy: -250.181 Base-Backbone interact. energy: -1.270 local terms energy: -285.445238 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: -86.400 (S_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: 135 Temperature: 1.000000 Total energy: -908.677660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.677660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.277660 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -257.000 Base-Backbone interact. energy: -1.922 local terms energy: -279.583682 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -803.464264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.064264 (E_RNA) where: Base-Base interactions energy: -490.740 where: short stacking energy: -215.928 Base-Backbone interact. energy: -1.651 local terms energy: -224.673922 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -803.960461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.960461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.560461 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -209.957 Base-Backbone interact. energy: -0.273 local terms energy: -279.122792 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -661.497036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.497036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097036 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -187.156 Base-Backbone interact. energy: -1.570 local terms energy: -199.962072 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -86.400 (S_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: 135 Temperature: 1.200000 Total energy: -676.519685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.519685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119685 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -176.709 Base-Backbone interact. energy: -0.296 local terms energy: -212.475879 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -669.183458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.183458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783458 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.401 local terms energy: -206.828790 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -585.557963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957963 (E_RNA) where: Base-Base interactions energy: -305.622 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.217 local terms energy: -194.118530 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: -84.600 (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: 135 Temperature: 1.350000 Total energy: -583.018751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418751 (E_RNA) where: Base-Base interactions energy: -308.467 where: short stacking energy: -150.475 Base-Backbone interact. energy: -1.672 local terms energy: -188.279897 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: -84.600 (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: 136 Temperature: 0.900000 Total energy: -931.280258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.280258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.880258 (E_RNA) where: Base-Base interactions energy: -558.273 where: short stacking energy: -259.950 Base-Backbone interact. energy: -0.329 local terms energy: -286.278554 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -920.303672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.703672 (E_RNA) where: Base-Base interactions energy: -551.397 where: short stacking energy: -282.395 Base-Backbone interact. energy: -2.261 local terms energy: -282.045573 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: -84.600 (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: 136 Temperature: 1.000000 Total energy: -905.330861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.330861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.930861 (E_RNA) where: Base-Base interactions energy: -555.368 where: short stacking energy: -246.356 Base-Backbone interact. energy: -1.274 local terms energy: -262.288669 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -838.357557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.357557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.757557 (E_RNA) where: Base-Base interactions energy: -498.425 where: short stacking energy: -231.678 Base-Backbone interact. energy: -0.329 local terms energy: -255.003344 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -84.600 (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: 136 Temperature: 1.100000 Total energy: -784.293229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.293229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.893229 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -212.921 Base-Backbone interact. energy: 0.344 local terms energy: -252.487495 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -657.485118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.485118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885118 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.957 local terms energy: -210.150893 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: -84.600 (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: 136 Temperature: 1.200000 Total energy: -673.744571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.744571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144571 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -165.809 Base-Backbone interact. energy: 0.337 local terms energy: -209.056399 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: -84.600 (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: 136 Temperature: 1.250000 Total energy: -646.738899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.738899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338899 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -155.771 Base-Backbone interact. energy: -1.587 local terms energy: -201.357218 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: -86.400 (S_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: 136 Temperature: 1.300000 Total energy: -594.257408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457408 (E_RNA) where: Base-Base interactions energy: -328.604 where: short stacking energy: -157.471 Base-Backbone interact. energy: -2.597 local terms energy: -180.256237 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: -82.800 (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: 136 Temperature: 1.350000 Total energy: -585.866503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266503 (E_RNA) where: Base-Base interactions energy: -314.297 where: short stacking energy: -121.463 Base-Backbone interact. energy: 0.748 local terms energy: -187.717753 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: -84.600 (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: 137 Temperature: 0.900000 Total energy: -958.729715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.329715 (E_RNA) where: Base-Base interactions energy: -580.361 where: short stacking energy: -263.681 Base-Backbone interact. energy: 0.082 local terms energy: -292.050474 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -911.375822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.375822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.975822 (E_RNA) where: Base-Base interactions energy: -562.310 where: short stacking energy: -247.140 Base-Backbone interact. energy: 0.550 local terms energy: -263.215968 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -902.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.193052 (E_RNA) where: Base-Base interactions energy: -534.303 where: short stacking energy: -254.557 Base-Backbone interact. energy: -0.304 local terms energy: -283.586178 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: -84.600 (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: 137 Temperature: 1.050000 Total energy: -816.035823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.035823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.235823 (E_RNA) where: Base-Base interactions energy: -474.747 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.476 local terms energy: -258.012518 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -82.800 (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: 137 Temperature: 1.100000 Total energy: -796.647675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.247675 (E_RNA) where: Base-Base interactions energy: -457.162 where: short stacking energy: -211.210 Base-Backbone interact. energy: -0.560 local terms energy: -252.525994 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -724.116357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.116357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.516357 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -208.513 Base-Backbone interact. energy: 0.493 local terms energy: -218.841242 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: -84.600 (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: 137 Temperature: 1.200000 Total energy: -632.745282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.745282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345282 (E_RNA) where: Base-Base interactions energy: -352.487 where: short stacking energy: -159.677 Base-Backbone interact. energy: 4.252 local terms energy: -198.110810 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: -86.400 (S_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: 137 Temperature: 1.250000 Total energy: -636.930768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.930768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330768 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -152.123 Base-Backbone interact. energy: 0.990 local terms energy: -205.702594 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: -84.600 (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: 137 Temperature: 1.300000 Total energy: -566.483293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883293 (E_RNA) where: Base-Base interactions energy: -304.583 where: short stacking energy: -139.452 Base-Backbone interact. energy: 0.944 local terms energy: -178.244728 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: -84.600 (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: 137 Temperature: 1.350000 Total energy: -556.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.242989 (E_RNA) where: Base-Base interactions energy: -300.047 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.170 local terms energy: -172.025747 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: -84.600 (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: 138 Temperature: 0.900000 Total energy: -945.477897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.477897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.077897 (E_RNA) where: Base-Base interactions energy: -575.199 where: short stacking energy: -275.868 Base-Backbone interact. energy: -0.331 local terms energy: -283.548277 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -911.067226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.067226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.667226 (E_RNA) where: Base-Base interactions energy: -559.604 where: short stacking energy: -274.524 Base-Backbone interact. energy: -0.708 local terms energy: -264.355628 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -927.190754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.190754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.790754 (E_RNA) where: Base-Base interactions energy: -556.422 where: short stacking energy: -258.499 Base-Backbone interact. energy: -1.194 local terms energy: -283.174305 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -811.877286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.877286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.477286 (E_RNA) where: Base-Base interactions energy: -473.699 where: short stacking energy: -232.089 Base-Backbone interact. energy: -0.283 local terms energy: -251.495261 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -86.400 (S_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: 138 Temperature: 1.100000 Total energy: -765.882496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.482496 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -204.595 Base-Backbone interact. energy: -1.040 local terms energy: -237.774232 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -748.304126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.304126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.904126 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -196.907 Base-Backbone interact. energy: 0.903 local terms energy: -245.758770 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -86.400 (S_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: 138 Temperature: 1.200000 Total energy: -685.825310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.825310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825310 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -178.921 Base-Backbone interact. energy: 1.500 local terms energy: -218.706162 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -81.000 (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: 138 Temperature: 1.250000 Total energy: -634.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584132 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.387 local terms energy: -209.630623 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -573.873921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473921 (E_RNA) where: Base-Base interactions energy: -301.190 where: short stacking energy: -120.678 Base-Backbone interact. energy: 1.797 local terms energy: -188.080082 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: -86.400 (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: 138 Temperature: 1.350000 Total energy: -552.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200154 (E_RNA) where: Base-Base interactions energy: -292.971 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.654 local terms energy: -172.574625 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: -86.400 (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: 139 Temperature: 0.900000 Total energy: -951.717672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.717672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.317672 (E_RNA) where: Base-Base interactions energy: -571.305 where: short stacking energy: -266.397 Base-Backbone interact. energy: -0.181 local terms energy: -293.831961 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -924.300786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.300786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.900786 (E_RNA) where: Base-Base interactions energy: -547.173 where: short stacking energy: -254.850 Base-Backbone interact. energy: -0.730 local terms energy: -289.997668 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -66.333 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -901.366351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.366351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.966351 (E_RNA) where: Base-Base interactions energy: -538.235 where: short stacking energy: -249.918 Base-Backbone interact. energy: -0.402 local terms energy: -276.329188 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -837.336263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.336263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.536263 (E_RNA) where: Base-Base interactions energy: -497.436 where: short stacking energy: -235.698 Base-Backbone interact. energy: 2.303 local terms energy: -259.402847 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: -82.800 (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: 139 Temperature: 1.100000 Total energy: -763.507423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.907423 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -219.460 Base-Backbone interact. energy: 1.196 local terms energy: -246.679844 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: -84.600 (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: 139 Temperature: 1.150000 Total energy: -805.149520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.149520 (E_RNA) where: Base-Base interactions energy: -484.781 where: short stacking energy: -222.559 Base-Backbone interact. energy: 0.717 local terms energy: -240.086096 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -677.669394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.669394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269394 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -186.359 Base-Backbone interact. energy: 3.268 local terms energy: -199.909664 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -671.840939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.840939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440939 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -176.518 Base-Backbone interact. energy: 0.192 local terms energy: -239.018814 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -574.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842425 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -135.106 Base-Backbone interact. energy: 0.364 local terms energy: -186.737347 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: -86.400 (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: 139 Temperature: 1.350000 Total energy: -553.934177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.534177 (E_RNA) where: Base-Base interactions energy: -303.265 where: short stacking energy: -135.283 Base-Backbone interact. energy: 2.882 local terms energy: -167.150467 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: -86.400 (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: 140 Temperature: 0.900000 Total energy: -947.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.382014 (E_RNA) where: Base-Base interactions energy: -568.278 where: short stacking energy: -270.568 Base-Backbone interact. energy: -0.999 local terms energy: -292.104313 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -939.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.273011 (E_RNA) where: Base-Base interactions energy: -564.117 where: short stacking energy: -270.416 Base-Backbone interact. energy: -0.450 local terms energy: -288.705305 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -910.778808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.778808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.178808 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -266.379 Base-Backbone interact. energy: -0.400 local terms energy: -276.613767 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: -84.600 (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: 140 Temperature: 1.050000 Total energy: -818.782336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.782336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.382336 (E_RNA) where: Base-Base interactions energy: -489.239 where: short stacking energy: -238.413 Base-Backbone interact. energy: 0.734 local terms energy: -243.877060 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -786.143786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.743786 (E_RNA) where: Base-Base interactions energy: -464.408 where: short stacking energy: -219.244 Base-Backbone interact. energy: -0.513 local terms energy: -234.822907 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -771.818776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.818776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.018776 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -222.602 Base-Backbone interact. energy: -2.529 local terms energy: -241.941706 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: -82.800 (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: 140 Temperature: 1.200000 Total energy: -666.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.048603 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.606 local terms energy: -216.822152 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: -86.400 (S_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: 140 Temperature: 1.250000 Total energy: -670.778225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.778225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778225 (E_RNA) where: Base-Base interactions energy: -370.636 where: short stacking energy: -184.061 Base-Backbone interact. energy: -1.514 local terms energy: -217.628159 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: -81.000 (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: 140 Temperature: 1.300000 Total energy: -572.235625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835625 (E_RNA) where: Base-Base interactions energy: -297.736 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.688 local terms energy: -187.411588 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: -86.400 (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: 140 Temperature: 1.350000 Total energy: -545.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233720 (E_RNA) where: Base-Base interactions energy: -282.557 where: short stacking energy: -134.181 Base-Backbone interact. energy: 1.116 local terms energy: -182.793053 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: -81.000 (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: 141 Temperature: 0.900000 Total energy: -945.182308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.182308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.782308 (E_RNA) where: Base-Base interactions energy: -580.829 where: short stacking energy: -266.874 Base-Backbone interact. energy: 1.954 local terms energy: -279.906423 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -933.728175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.728175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.328175 (E_RNA) where: Base-Base interactions energy: -573.180 where: short stacking energy: -274.634 Base-Backbone interact. energy: 0.945 local terms energy: -275.093536 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -915.251186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.251186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.651186 (E_RNA) where: Base-Base interactions energy: -553.713 where: short stacking energy: -270.367 Base-Backbone interact. energy: 0.454 local terms energy: -277.391803 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: -84.600 (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: 141 Temperature: 1.050000 Total energy: -828.011233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.011233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.611233 (E_RNA) where: Base-Base interactions energy: -489.289 where: short stacking energy: -222.778 Base-Backbone interact. energy: 2.743 local terms energy: -255.064686 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -753.268630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.268630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.468630 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -217.230 Base-Backbone interact. energy: -1.112 local terms energy: -246.059513 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: -82.800 (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: 141 Temperature: 1.150000 Total energy: -699.170137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.170137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970137 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.915 local terms energy: -236.727024 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: -79.200 (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: 141 Temperature: 1.200000 Total energy: -648.498665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.498665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098665 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.831 local terms energy: -209.122584 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -626.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.408573 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -150.678 Base-Backbone interact. energy: 1.028 local terms energy: -190.510992 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: -84.600 (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: 141 Temperature: 1.300000 Total energy: -584.805830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205830 (E_RNA) where: Base-Base interactions energy: -324.261 where: short stacking energy: -135.449 Base-Backbone interact. energy: -2.182 local terms energy: -173.763299 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: -84.600 (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: 141 Temperature: 1.350000 Total energy: -549.759338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.759338 (E_RNA) where: Base-Base interactions energy: -294.537 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.854 local terms energy: -173.368252 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: -81.000 (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: -946.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.694838 (E_RNA) where: Base-Base interactions energy: -575.706 where: short stacking energy: -252.684 Base-Backbone interact. energy: -1.247 local terms energy: -284.742170 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: -84.600 (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: 142 Temperature: 0.950000 Total energy: -922.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.241910 (E_RNA) where: Base-Base interactions energy: -566.426 where: short stacking energy: -225.699 Base-Backbone interact. energy: -0.151 local terms energy: -269.665175 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -902.019936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.019936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.419936 (E_RNA) where: Base-Base interactions energy: -556.309 where: short stacking energy: -258.117 Base-Backbone interact. energy: -1.483 local terms energy: -259.628397 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: -84.600 (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: 142 Temperature: 1.050000 Total energy: -854.903538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.903538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.503538 (E_RNA) where: Base-Base interactions energy: -506.361 where: short stacking energy: -213.167 Base-Backbone interact. energy: 0.415 local terms energy: -262.557454 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -760.667883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.667883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.067883 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -206.699 Base-Backbone interact. energy: 0.461 local terms energy: -241.296287 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: -84.600 (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: 142 Temperature: 1.150000 Total energy: -751.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.494636 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -200.078 Base-Backbone interact. energy: 2.730 local terms energy: -244.547864 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -669.346255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.346255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546255 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -165.385 Base-Backbone interact. energy: 5.189 local terms energy: -213.488129 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: -82.800 (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: 142 Temperature: 1.250000 Total energy: -596.290834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690834 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -153.619 Base-Backbone interact. energy: 1.088 local terms energy: -186.225725 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: -84.600 (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: 142 Temperature: 1.300000 Total energy: -589.470455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.870455 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -139.638 Base-Backbone interact. energy: 0.892 local terms energy: -190.311199 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: -84.600 (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: 142 Temperature: 1.350000 Total energy: -533.863170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.463170 (E_RNA) where: Base-Base interactions energy: -283.858 where: short stacking energy: -110.420 Base-Backbone interact. energy: -1.738 local terms energy: -161.867055 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: -86.400 (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: 143 Temperature: 0.900000 Total energy: -937.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.901211 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -285.426 Base-Backbone interact. energy: 0.545 local terms energy: -297.840330 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -84.600 (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: 143 Temperature: 0.950000 Total energy: -926.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.732799 (E_RNA) where: Base-Base interactions energy: -552.167 where: short stacking energy: -253.849 Base-Backbone interact. energy: -0.256 local terms energy: -289.309636 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -84.746 Dist. restrs. and SS energy: -84.600 (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: 143 Temperature: 1.000000 Total energy: -901.240585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.240585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.840585 (E_RNA) where: Base-Base interactions energy: -547.846 where: short stacking energy: -250.285 Base-Backbone interact. energy: -0.096 local terms energy: -266.898501 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -842.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765753 (E_RNA) where: Base-Base interactions energy: -483.225 where: short stacking energy: -246.747 Base-Backbone interact. energy: -0.420 local terms energy: -272.121224 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -744.458830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.458830 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.532 local terms energy: -230.566602 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: -81.000 (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: 143 Temperature: 1.150000 Total energy: -768.447818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.447818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.447818 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -200.981 Base-Backbone interact. energy: 0.307 local terms energy: -250.414145 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -681.099130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.099130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299130 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.066 local terms energy: -211.248060 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: -82.800 (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: 143 Temperature: 1.250000 Total energy: -609.375225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.975225 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.479 local terms energy: -209.659776 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: -86.400 (S_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: -610.633908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233908 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.772 local terms energy: -192.493457 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -86.400 (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: 143 Temperature: 1.350000 Total energy: -594.458106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458106 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.628 local terms energy: -198.561240 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: -81.000 (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: 144 Temperature: 0.900000 Total energy: -967.320725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.320725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.920725 (E_RNA) where: Base-Base interactions energy: -584.187 where: short stacking energy: -286.512 Base-Backbone interact. energy: -0.245 local terms energy: -296.489274 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -82.091 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -920.288434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.288434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.888434 (E_RNA) where: Base-Base interactions energy: -558.370 where: short stacking energy: -263.883 Base-Backbone interact. energy: -0.676 local terms energy: -274.842694 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -86.400 (S_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: 144 Temperature: 1.000000 Total energy: -909.590545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.590545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.190545 (E_RNA) where: Base-Base interactions energy: -545.030 where: short stacking energy: -244.627 Base-Backbone interact. energy: 0.413 local terms energy: -278.573934 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -848.110927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.110927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.510927 (E_RNA) where: Base-Base interactions energy: -486.944 where: short stacking energy: -243.915 Base-Backbone interact. energy: -0.239 local terms energy: -276.328140 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: -84.600 (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: 144 Temperature: 1.100000 Total energy: -759.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.319250 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.425 local terms energy: -253.109949 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -757.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.606760 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -210.896 Base-Backbone interact. energy: 0.546 local terms energy: -247.298914 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: -86.400 (S_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: -689.491502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.491502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.491502 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -181.182 Base-Backbone interact. energy: 1.210 local terms energy: -217.327232 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: -81.000 (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: 144 Temperature: 1.250000 Total energy: -594.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193640 (E_RNA) where: Base-Base interactions energy: -312.335 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.186 local terms energy: -195.673095 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: -86.400 (S_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: 144 Temperature: 1.300000 Total energy: -610.617262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017262 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -154.142 Base-Backbone interact. energy: 0.074 local terms energy: -198.641678 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: -84.600 (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: 144 Temperature: 1.350000 Total energy: -576.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.283311 (E_RNA) where: Base-Base interactions energy: -302.604 where: short stacking energy: -144.059 Base-Backbone interact. energy: 1.013 local terms energy: -193.692047 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: -81.000 (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: 145 Temperature: 0.900000 Total energy: -948.803288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.803288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.003288 (E_RNA) where: Base-Base interactions energy: -558.680 where: short stacking energy: -269.110 Base-Backbone interact. energy: -1.016 local terms energy: -306.306752 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: -82.800 (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: 145 Temperature: 0.950000 Total energy: -942.886544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.886544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.486544 (E_RNA) where: Base-Base interactions energy: -565.918 where: short stacking energy: -251.272 Base-Backbone interact. energy: -2.102 local terms energy: -288.466164 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: -86.400 (S_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: 145 Temperature: 1.000000 Total energy: -909.760127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.760127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360127 (E_RNA) where: Base-Base interactions energy: -554.942 where: short stacking energy: -253.773 Base-Backbone interact. energy: -0.976 local terms energy: -267.441858 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -822.913845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.913845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.113845 (E_RNA) where: Base-Base interactions energy: -486.127 where: short stacking energy: -211.413 Base-Backbone interact. energy: -0.573 local terms energy: -253.414708 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: -82.800 (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: 145 Temperature: 1.100000 Total energy: -778.492037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.492037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.092037 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -216.293 Base-Backbone interact. energy: -1.113 local terms energy: -257.594032 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -743.469159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.469159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.869159 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -215.082 Base-Backbone interact. energy: -0.467 local terms energy: -243.607968 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: -84.600 (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: 145 Temperature: 1.200000 Total energy: -681.934291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.934291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134291 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -169.124 Base-Backbone interact. energy: -1.611 local terms energy: -218.029000 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: -82.800 (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: 145 Temperature: 1.250000 Total energy: -631.340800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740800 (E_RNA) where: Base-Base interactions energy: -334.667 where: short stacking energy: -149.013 Base-Backbone interact. energy: 0.758 local terms energy: -212.832115 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: -84.600 (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: 145 Temperature: 1.300000 Total energy: -585.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363674 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.288 local terms energy: -190.996420 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: -81.000 (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: 145 Temperature: 1.350000 Total energy: -565.634589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.234589 (E_RNA) where: Base-Base interactions energy: -300.917 where: short stacking energy: -145.278 Base-Backbone interact. energy: 4.423 local terms energy: -182.740758 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: -86.400 (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: 146 Temperature: 0.900000 Total energy: -958.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.198761 (E_RNA) where: Base-Base interactions energy: -597.474 where: short stacking energy: -263.553 Base-Backbone interact. energy: 0.005 local terms energy: -274.730346 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -928.046836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.046836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.246836 (E_RNA) where: Base-Base interactions energy: -565.898 where: short stacking energy: -273.331 Base-Backbone interact. energy: -0.667 local terms energy: -278.681913 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: -82.800 (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: 146 Temperature: 1.000000 Total energy: -886.145069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.145069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.545069 (E_RNA) where: Base-Base interactions energy: -526.680 where: short stacking energy: -242.508 Base-Backbone interact. energy: -1.332 local terms energy: -273.533436 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: -84.600 (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: 146 Temperature: 1.050000 Total energy: -853.055379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.055379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655379 (E_RNA) where: Base-Base interactions energy: -508.246 where: short stacking energy: -226.876 Base-Backbone interact. energy: -0.718 local terms energy: -257.691537 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -767.076575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.076575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676575 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -200.715 Base-Backbone interact. energy: 0.604 local terms energy: -226.665509 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -749.375156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.975156 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -203.981 Base-Backbone interact. energy: -0.407 local terms energy: -233.925481 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: -86.400 (S_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: -655.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061505 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.946 local terms energy: -193.223166 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -608.724988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324988 (E_RNA) where: Base-Base interactions energy: -328.157 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.108 local terms energy: -194.060099 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -557.415944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415944 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -126.979 Base-Backbone interact. energy: -1.073 local terms energy: -182.141218 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: -81.000 (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: 146 Temperature: 1.350000 Total energy: -590.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.044422 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.539 local terms energy: -202.112340 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: -86.400 (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: 147 Temperature: 0.900000 Total energy: -978.466619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.466619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.066619 (E_RNA) where: Base-Base interactions energy: -610.366 where: short stacking energy: -255.868 Base-Backbone interact. energy: -0.448 local terms energy: -281.253244 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -925.324882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.324882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.924882 (E_RNA) where: Base-Base interactions energy: -551.417 where: short stacking energy: -276.205 Base-Backbone interact. energy: -1.579 local terms energy: -285.929641 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -78.056 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -901.831549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.831549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.231549 (E_RNA) where: Base-Base interactions energy: -543.447 where: short stacking energy: -257.147 Base-Backbone interact. energy: -0.265 local terms energy: -273.519720 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: -84.600 (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: 147 Temperature: 1.050000 Total energy: -848.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.204412 (E_RNA) where: Base-Base interactions energy: -502.694 where: short stacking energy: -238.387 Base-Backbone interact. energy: 0.179 local terms energy: -259.688853 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -778.117759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.117759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517759 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.689 local terms energy: -256.616194 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: -84.600 (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: 147 Temperature: 1.150000 Total energy: -732.929367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.929367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.529367 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -193.691 Base-Backbone interact. energy: -0.744 local terms energy: -220.628943 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: -86.400 (S_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: 147 Temperature: 1.200000 Total energy: -698.248581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.248581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.448581 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -171.264 Base-Backbone interact. energy: -1.058 local terms energy: -226.231391 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: -82.800 (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: 147 Temperature: 1.250000 Total energy: -580.655760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055760 (E_RNA) where: Base-Base interactions energy: -307.903 where: short stacking energy: -132.437 Base-Backbone interact. energy: -1.453 local terms energy: -186.699857 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: -84.600 (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: 147 Temperature: 1.300000 Total energy: -622.905454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.905454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505454 (E_RNA) where: Base-Base interactions energy: -346.873 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.571 local terms energy: -198.061876 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: -77.400 (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: 147 Temperature: 1.350000 Total energy: -561.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854519 (E_RNA) where: Base-Base interactions energy: -295.372 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.835 local terms energy: -180.647569 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: -84.600 (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: 148 Temperature: 0.900000 Total energy: -952.763096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.763096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.163096 (E_RNA) where: Base-Base interactions energy: -584.108 where: short stacking energy: -261.456 Base-Backbone interact. energy: -0.663 local terms energy: -283.391923 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: -84.600 (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: 148 Temperature: 0.950000 Total energy: -910.746911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.746911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.146911 (E_RNA) where: Base-Base interactions energy: -541.774 where: short stacking energy: -261.512 Base-Backbone interact. energy: -0.214 local terms energy: -284.158763 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: -84.600 (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: 148 Temperature: 1.000000 Total energy: -883.364990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.364990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.564990 (E_RNA) where: Base-Base interactions energy: -521.324 where: short stacking energy: -241.274 Base-Backbone interact. energy: -1.260 local terms energy: -277.981376 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -844.544160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.544160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.144160 (E_RNA) where: Base-Base interactions energy: -503.035 where: short stacking energy: -243.497 Base-Backbone interact. energy: -0.318 local terms energy: -254.790552 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: -86.400 (S_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: 148 Temperature: 1.100000 Total energy: -780.589386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.189386 (E_RNA) where: Base-Base interactions energy: -454.077 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.310 local terms energy: -239.802371 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -786.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509073 (E_RNA) where: Base-Base interactions energy: -455.994 where: short stacking energy: -198.017 Base-Backbone interact. energy: -1.348 local terms energy: -244.166974 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: -84.600 (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: 148 Temperature: 1.200000 Total energy: -659.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053964 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.330 local terms energy: -185.444985 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: -84.600 (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: 148 Temperature: 1.250000 Total energy: -591.108505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708505 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.280 local terms energy: -194.581112 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: -86.400 (S_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: 148 Temperature: 1.300000 Total energy: -669.865215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.865215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465215 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -165.931 Base-Backbone interact. energy: 0.256 local terms energy: -207.910383 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: -86.400 (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: 148 Temperature: 1.350000 Total energy: -555.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.687770 (E_RNA) where: Base-Base interactions energy: -285.964 where: short stacking energy: -128.167 Base-Backbone interact. energy: -1.203 local terms energy: -181.521345 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: -86.400 (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: 149 Temperature: 0.900000 Total energy: -957.448455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.848455 (E_RNA) where: Base-Base interactions energy: -581.190 where: short stacking energy: -274.602 Base-Backbone interact. energy: -0.705 local terms energy: -290.953037 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: -84.600 (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: 149 Temperature: 0.950000 Total energy: -932.197392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.197392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.797392 (E_RNA) where: Base-Base interactions energy: -556.418 where: short stacking energy: -269.751 Base-Backbone interact. energy: -0.365 local terms energy: -289.013704 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -914.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.038733 (E_RNA) where: Base-Base interactions energy: -551.034 where: short stacking energy: -249.638 Base-Backbone interact. energy: -0.391 local terms energy: -278.613969 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: -84.600 (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: 149 Temperature: 1.050000 Total energy: -873.996012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.996012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.596012 (E_RNA) where: Base-Base interactions energy: -510.863 where: short stacking energy: -231.734 Base-Backbone interact. energy: -1.051 local terms energy: -275.681959 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: -86.400 (S_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: 149 Temperature: 1.100000 Total energy: -766.722165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.722165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.122165 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -192.284 Base-Backbone interact. energy: -1.783 local terms energy: -230.327885 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -84.600 (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: 149 Temperature: 1.150000 Total energy: -759.234794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.234794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.834794 (E_RNA) where: Base-Base interactions energy: -458.375 where: short stacking energy: -206.409 Base-Backbone interact. energy: -0.667 local terms energy: -213.793409 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: -86.400 (S_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: 149 Temperature: 1.200000 Total energy: -640.826485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.826485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026485 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -157.000 Base-Backbone interact. energy: -1.980 local terms energy: -202.065813 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: -82.800 (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: 149 Temperature: 1.250000 Total energy: -585.152007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352007 (E_RNA) where: Base-Base interactions energy: -326.664 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.563 local terms energy: -175.125502 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: -82.800 (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: 149 Temperature: 1.300000 Total energy: -649.033489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.033489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233489 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -180.341 Base-Backbone interact. energy: -0.378 local terms energy: -184.466921 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: -82.800 (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: 149 Temperature: 1.350000 Total energy: -543.839090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.039090 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -126.564 Base-Backbone interact. energy: -1.633 local terms energy: -176.840346 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: -82.800 (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: 150 Temperature: 0.900000 Total energy: -943.706444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.706444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.306444 (E_RNA) where: Base-Base interactions energy: -560.555 where: short stacking energy: -257.375 Base-Backbone interact. energy: -0.552 local terms energy: -296.198713 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: -86.400 (S_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: 150 Temperature: 0.950000 Total energy: -920.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.681214 (E_RNA) where: Base-Base interactions energy: -564.226 where: short stacking energy: -260.937 Base-Backbone interact. energy: -1.579 local terms energy: -271.876404 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -883.592912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.592912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.192912 (E_RNA) where: Base-Base interactions energy: -526.431 where: short stacking energy: -242.282 Base-Backbone interact. energy: -0.794 local terms energy: -269.967974 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -865.294683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.294683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.694683 (E_RNA) where: Base-Base interactions energy: -503.302 where: short stacking energy: -230.275 Base-Backbone interact. energy: -1.935 local terms energy: -275.457336 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: -84.600 (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: 150 Temperature: 1.100000 Total energy: -734.320248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.720248 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -193.169 Base-Backbone interact. energy: 0.355 local terms energy: -232.951851 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -84.600 (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: 150 Temperature: 1.150000 Total energy: -757.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022951 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -203.844 Base-Backbone interact. energy: -0.142 local terms energy: -250.166684 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: -86.400 (S_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: 150 Temperature: 1.200000 Total energy: -684.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841799 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -185.136 Base-Backbone interact. energy: -1.275 local terms energy: -191.389654 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -599.325835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525835 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.407 local terms energy: -184.709653 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: -82.800 (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: 150 Temperature: 1.300000 Total energy: -603.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.044690 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.367 local terms energy: -182.619434 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: -84.600 (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: 150 Temperature: 1.350000 Total energy: -564.017377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617377 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -136.467 Base-Backbone interact. energy: 4.092 local terms energy: -198.795983 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: -77.400 (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: 151 Temperature: 0.900000 Total energy: -948.896890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.496890 (E_RNA) where: Base-Base interactions energy: -577.391 where: short stacking energy: -256.621 Base-Backbone interact. energy: -0.602 local terms energy: -284.504084 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: -86.400 (S_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: 151 Temperature: 0.950000 Total energy: -893.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.147060 (E_RNA) where: Base-Base interactions energy: -530.763 where: short stacking energy: -255.928 Base-Backbone interact. energy: 0.500 local terms energy: -280.883842 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: -82.800 (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: 151 Temperature: 1.000000 Total energy: -929.842146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.842146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.242146 (E_RNA) where: Base-Base interactions energy: -565.088 where: short stacking energy: -256.817 Base-Backbone interact. energy: -0.704 local terms energy: -279.450606 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: -84.600 (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: 151 Temperature: 1.050000 Total energy: -830.241925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.241925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.641925 (E_RNA) where: Base-Base interactions energy: -478.652 where: short stacking energy: -215.569 Base-Backbone interact. energy: 0.007 local terms energy: -266.997015 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: -84.600 (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: 151 Temperature: 1.100000 Total energy: -774.925682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.925682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.325682 (E_RNA) where: Base-Base interactions energy: -466.669 where: short stacking energy: -206.344 Base-Backbone interact. energy: -0.952 local terms energy: -222.704796 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: -84.600 (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: 151 Temperature: 1.150000 Total energy: -718.815004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.815004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.415004 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -182.845 Base-Backbone interact. energy: -0.355 local terms energy: -227.283287 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -727.407809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.407809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.007809 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -187.211 Base-Backbone interact. energy: -0.254 local terms energy: -229.325815 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -607.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.848413 (E_RNA) where: Base-Base interactions energy: -332.238 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.767 local terms energy: -189.843630 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: -84.600 (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: 151 Temperature: 1.300000 Total energy: -625.354109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554109 (E_RNA) where: Base-Base interactions energy: -352.002 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.357 local terms energy: -190.194964 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: -82.800 (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: 151 Temperature: 1.350000 Total energy: -554.612071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.212071 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.102 local terms energy: -170.988627 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: -86.400 (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: 152 Temperature: 0.900000 Total energy: -986.152966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.152966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.752966 (E_RNA) where: Base-Base interactions energy: -602.961 where: short stacking energy: -305.344 Base-Backbone interact. energy: 1.531 local terms energy: -298.322335 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -86.609 Dist. restrs. and SS energy: -86.400 (S_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: 152 Temperature: 0.950000 Total energy: -886.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634902 (E_RNA) where: Base-Base interactions energy: -513.112 where: short stacking energy: -243.881 Base-Backbone interact. energy: -0.926 local terms energy: -285.597812 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: -86.400 (S_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: 152 Temperature: 1.000000 Total energy: -904.043243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.043243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.443243 (E_RNA) where: Base-Base interactions energy: -559.689 where: short stacking energy: -261.233 Base-Backbone interact. energy: 0.007 local terms energy: -259.761935 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: -84.600 (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: 152 Temperature: 1.050000 Total energy: -843.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.710250 (E_RNA) where: Base-Base interactions energy: -488.510 where: short stacking energy: -238.550 Base-Backbone interact. energy: -0.398 local terms energy: -273.801646 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: -81.000 (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: 152 Temperature: 1.100000 Total energy: -822.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375875 (E_RNA) where: Base-Base interactions energy: -484.871 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.877 local terms energy: -252.628129 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: -84.600 (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: 152 Temperature: 1.150000 Total energy: -739.188248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.188248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.588248 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -180.535 Base-Backbone interact. energy: -0.646 local terms energy: -236.526652 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -84.600 (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: 152 Temperature: 1.200000 Total energy: -643.584712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.584712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984712 (E_RNA) where: Base-Base interactions energy: -343.376 where: short stacking energy: -161.942 Base-Backbone interact. energy: -1.269 local terms energy: -214.339826 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -84.600 (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: 152 Temperature: 1.250000 Total energy: -652.309573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.309573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709573 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -183.087 Base-Backbone interact. energy: 1.077 local terms energy: -185.985527 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -84.600 (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: 152 Temperature: 1.300000 Total energy: -604.103351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.103351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103351 (E_RNA) where: Base-Base interactions energy: -321.618 where: short stacking energy: -142.744 Base-Backbone interact. energy: -1.306 local terms energy: -200.179063 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: -81.000 (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: 152 Temperature: 1.350000 Total energy: -575.939498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539498 (E_RNA) where: Base-Base interactions energy: -314.410 where: short stacking energy: -147.016 Base-Backbone interact. energy: 1.569 local terms energy: -176.699153 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: -86.400 (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: 153 Temperature: 0.900000 Total energy: -936.178846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.178846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.778846 (E_RNA) where: Base-Base interactions energy: -559.234 where: short stacking energy: -270.331 Base-Backbone interact. energy: -0.761 local terms energy: -289.783688 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -86.400 (S_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: 153 Temperature: 0.950000 Total energy: -941.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.775665 (E_RNA) where: Base-Base interactions energy: -585.049 where: short stacking energy: -258.082 Base-Backbone interact. energy: 1.961 local terms energy: -271.687703 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -884.344247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.344247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.744247 (E_RNA) where: Base-Base interactions energy: -520.907 where: short stacking energy: -253.717 Base-Backbone interact. energy: 0.217 local terms energy: -279.054450 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: -84.600 (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: 153 Temperature: 1.050000 Total energy: -851.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.487241 (E_RNA) where: Base-Base interactions energy: -504.707 where: short stacking energy: -240.094 Base-Backbone interact. energy: -0.338 local terms energy: -260.442355 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -805.295265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.295265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.695265 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -227.546 Base-Backbone interact. energy: -0.953 local terms energy: -252.329137 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -84.600 (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: 153 Temperature: 1.150000 Total energy: -729.847119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.847119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.047119 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -179.838 Base-Backbone interact. energy: -1.199 local terms energy: -232.465101 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: -82.800 (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: 153 Temperature: 1.200000 Total energy: -650.772244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.772244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172244 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -161.284 Base-Backbone interact. energy: 1.989 local terms energy: -207.026053 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: -84.600 (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: 153 Temperature: 1.250000 Total energy: -675.654504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.654504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254504 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -180.296 Base-Backbone interact. energy: 4.777 local terms energy: -212.800191 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -86.400 (S_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: 153 Temperature: 1.300000 Total energy: -600.283314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883314 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -148.252 Base-Backbone interact. energy: 0.051 local terms energy: -207.657600 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: -86.400 (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: 153 Temperature: 1.350000 Total energy: -571.378846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578846 (E_RNA) where: Base-Base interactions energy: -314.694 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.241 local terms energy: -173.643609 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: -82.800 (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: 154 Temperature: 0.900000 Total energy: -953.799569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.799569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.399569 (E_RNA) where: Base-Base interactions energy: -585.864 where: short stacking energy: -276.249 Base-Backbone interact. energy: -1.422 local terms energy: -280.113694 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -921.427293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.427293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.027293 (E_RNA) where: Base-Base interactions energy: -546.649 where: short stacking energy: -256.493 Base-Backbone interact. energy: 0.194 local terms energy: -288.572055 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -73.134 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -880.603004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.803004 (E_RNA) where: Base-Base interactions energy: -516.292 where: short stacking energy: -253.238 Base-Backbone interact. energy: -0.485 local terms energy: -281.026240 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -842.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.205146 (E_RNA) where: Base-Base interactions energy: -490.116 where: short stacking energy: -222.000 Base-Backbone interact. energy: -0.990 local terms energy: -265.098265 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -796.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.536357 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -206.502 Base-Backbone interact. energy: -2.065 local terms energy: -247.736862 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -691.557871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.557871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957871 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -180.038 Base-Backbone interact. energy: -1.344 local terms energy: -227.726958 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: -84.600 (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: 154 Temperature: 1.200000 Total energy: -674.879035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.879035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479035 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.650 local terms energy: -236.595775 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -643.468592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868592 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.867 local terms energy: -194.385991 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: -84.600 (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: 154 Temperature: 1.300000 Total energy: -598.073152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.073152 (E_RNA) where: Base-Base interactions energy: -307.883 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.661 local terms energy: -208.528879 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: -81.000 (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: 154 Temperature: 1.350000 Total energy: -561.506423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.106423 (E_RNA) where: Base-Base interactions energy: -307.941 where: short stacking energy: -145.093 Base-Backbone interact. energy: -2.151 local terms energy: -165.014304 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: -86.400 (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: 155 Temperature: 0.900000 Total energy: -941.121142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.121142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.721142 (E_RNA) where: Base-Base interactions energy: -577.505 where: short stacking energy: -282.617 Base-Backbone interact. energy: -0.433 local terms energy: -276.782595 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -927.013438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.413438 (E_RNA) where: Base-Base interactions energy: -553.083 where: short stacking energy: -283.667 Base-Backbone interact. energy: -0.615 local terms energy: -288.715590 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -866.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.661333 (E_RNA) where: Base-Base interactions energy: -512.938 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.351 local terms energy: -268.372409 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: -84.600 (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: 155 Temperature: 1.050000 Total energy: -843.494830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.494830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.694830 (E_RNA) where: Base-Base interactions energy: -485.413 where: short stacking energy: -247.910 Base-Backbone interact. energy: -0.488 local terms energy: -274.793191 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: -82.800 (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: 155 Temperature: 1.100000 Total energy: -783.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.357591 (E_RNA) where: Base-Base interactions energy: -450.610 where: short stacking energy: -204.091 Base-Backbone interact. energy: -1.821 local terms energy: -247.926179 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: -82.800 (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: 155 Temperature: 1.150000 Total energy: -761.917400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.917400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.117400 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -200.090 Base-Backbone interact. energy: -0.584 local terms energy: -231.522436 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: -82.800 (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: 155 Temperature: 1.200000 Total energy: -674.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074848 (E_RNA) where: Base-Base interactions energy: -357.342 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.441 local terms energy: -230.292122 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -637.067791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467791 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -157.587 Base-Backbone interact. energy: -1.906 local terms energy: -191.730412 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: -84.600 (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: 155 Temperature: 1.300000 Total energy: -581.862637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262637 (E_RNA) where: Base-Base interactions energy: -316.668 where: short stacking energy: -140.409 Base-Backbone interact. energy: -1.443 local terms energy: -179.151207 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: -84.600 (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: 155 Temperature: 1.350000 Total energy: -575.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396717 (E_RNA) where: Base-Base interactions energy: -322.969 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.115 local terms energy: -166.312881 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: -86.400 (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: 156 Temperature: 0.900000 Total energy: -930.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.018972 (E_RNA) where: Base-Base interactions energy: -564.181 where: short stacking energy: -249.534 Base-Backbone interact. energy: -0.052 local terms energy: -279.785501 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -954.153346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.153346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.753346 (E_RNA) where: Base-Base interactions energy: -563.910 where: short stacking energy: -275.607 Base-Backbone interact. energy: -1.324 local terms energy: -302.519606 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -895.411893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.011893 (E_RNA) where: Base-Base interactions energy: -529.416 where: short stacking energy: -256.322 Base-Backbone interact. energy: -0.393 local terms energy: -279.203485 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: -86.400 (S_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: 156 Temperature: 1.050000 Total energy: -849.044465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.244465 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -252.695 Base-Backbone interact. energy: -0.392 local terms energy: -259.067040 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: -82.800 (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: 156 Temperature: 1.100000 Total energy: -793.776667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.776667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.376667 (E_RNA) where: Base-Base interactions energy: -466.803 where: short stacking energy: -207.784 Base-Backbone interact. energy: -0.570 local terms energy: -240.003762 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -743.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.838931 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -187.619 Base-Backbone interact. energy: 1.723 local terms energy: -231.975529 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: -84.600 (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: 156 Temperature: 1.200000 Total energy: -662.249178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.249178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649178 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -155.258 Base-Backbone interact. energy: -1.767 local terms energy: -233.477898 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -84.600 (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: 156 Temperature: 1.250000 Total energy: -661.699927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.699927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899927 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -159.495 Base-Backbone interact. energy: -1.851 local terms energy: -207.884972 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: -82.800 (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: 156 Temperature: 1.300000 Total energy: -594.483936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883936 (E_RNA) where: Base-Base interactions energy: -319.297 where: short stacking energy: -148.185 Base-Backbone interact. energy: 2.063 local terms energy: -192.649543 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: -84.600 (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: 156 Temperature: 1.350000 Total energy: -585.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956858 (E_RNA) where: Base-Base interactions energy: -321.750 where: short stacking energy: -132.922 Base-Backbone interact. energy: -1.750 local terms energy: -177.456571 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: -84.600 (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: 157 Temperature: 0.900000 Total energy: -946.068190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.068190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668190 (E_RNA) where: Base-Base interactions energy: -580.035 where: short stacking energy: -251.690 Base-Backbone interact. energy: -1.221 local terms energy: -278.412388 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -868.800552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.800552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.400552 (E_RNA) where: Base-Base interactions energy: -519.957 where: short stacking energy: -239.150 Base-Backbone interact. energy: -0.442 local terms energy: -262.001384 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -893.241630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.241630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.841630 (E_RNA) where: Base-Base interactions energy: -536.721 where: short stacking energy: -243.767 Base-Backbone interact. energy: -0.016 local terms energy: -270.104707 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -829.697457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.697457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.297457 (E_RNA) where: Base-Base interactions energy: -496.588 where: short stacking energy: -230.634 Base-Backbone interact. energy: 0.794 local terms energy: -247.503593 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: -86.400 (S_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: 157 Temperature: 1.100000 Total energy: -805.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.093673 (E_RNA) where: Base-Base interactions energy: -462.810 where: short stacking energy: -211.789 Base-Backbone interact. energy: -1.213 local terms energy: -255.071075 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -777.559790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.559790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.159790 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -204.427 Base-Backbone interact. energy: -1.022 local terms energy: -233.862804 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -650.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827320 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -159.207 Base-Backbone interact. energy: -1.055 local terms energy: -215.538376 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: -84.600 (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: 157 Temperature: 1.250000 Total energy: -658.428891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.428891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628891 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.495 local terms energy: -196.724491 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: -82.800 (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: 157 Temperature: 1.300000 Total energy: -568.313599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713599 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -137.157 Base-Backbone interact. energy: 2.707 local terms energy: -189.359972 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: -84.600 (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: 157 Temperature: 1.350000 Total energy: -635.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167322 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -152.083 Base-Backbone interact. energy: 3.226 local terms energy: -193.352796 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -82.800 (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: 158 Temperature: 0.900000 Total energy: -944.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.675163 (E_RNA) where: Base-Base interactions energy: -568.606 where: short stacking energy: -259.874 Base-Backbone interact. energy: -0.676 local terms energy: -290.393233 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: -84.600 (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: 158 Temperature: 0.950000 Total energy: -899.582720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.582720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.982720 (E_RNA) where: Base-Base interactions energy: -543.640 where: short stacking energy: -253.973 Base-Backbone interact. energy: -0.484 local terms energy: -270.858462 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -84.600 (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: 158 Temperature: 1.000000 Total energy: -887.230505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.230505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.630505 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -253.276 Base-Backbone interact. energy: -1.111 local terms energy: -278.918611 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: -84.600 (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: 158 Temperature: 1.050000 Total energy: -817.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.775599 (E_RNA) where: Base-Base interactions energy: -475.816 where: short stacking energy: -211.484 Base-Backbone interact. energy: -1.310 local terms energy: -257.649779 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: -82.800 (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: 158 Temperature: 1.100000 Total energy: -827.001545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.001545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.601545 (E_RNA) where: Base-Base interactions energy: -475.715 where: short stacking energy: -234.417 Base-Backbone interact. energy: -1.489 local terms energy: -263.397570 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -763.438613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.438613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.838613 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -196.494 Base-Backbone interact. energy: 1.188 local terms energy: -244.407580 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: -84.600 (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: 158 Temperature: 1.200000 Total energy: -625.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792099 (E_RNA) where: Base-Base interactions energy: -337.181 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.580 local terms energy: -201.030824 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -619.171063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.171063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771063 (E_RNA) where: Base-Base interactions energy: -321.925 where: short stacking energy: -129.794 Base-Backbone interact. energy: -2.287 local terms energy: -208.559075 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: -86.400 (S_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: 158 Temperature: 1.300000 Total energy: -607.756078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.356078 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -148.464 Base-Backbone interact. energy: -1.323 local terms energy: -189.554460 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: -77.400 (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: 158 Temperature: 1.350000 Total energy: -547.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562575 (E_RNA) where: Base-Base interactions energy: -294.676 where: short stacking energy: -134.894 Base-Backbone interact. energy: -1.753 local terms energy: -170.133451 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: -81.000 (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: 159 Temperature: 0.900000 Total energy: -960.596360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.596360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.196360 (E_RNA) where: Base-Base interactions energy: -580.717 where: short stacking energy: -272.815 Base-Backbone interact. energy: -0.499 local terms energy: -292.979780 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -69.948 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -917.345305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.345305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.745305 (E_RNA) where: Base-Base interactions energy: -544.571 where: short stacking energy: -272.266 Base-Backbone interact. energy: -0.672 local terms energy: -287.501371 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: -84.600 (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: -876.939687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.939687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.539687 (E_RNA) where: Base-Base interactions energy: -512.929 where: short stacking energy: -253.199 Base-Backbone interact. energy: -0.089 local terms energy: -277.521132 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: -86.400 (S_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: 159 Temperature: 1.050000 Total energy: -839.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.710400 (E_RNA) where: Base-Base interactions energy: -480.271 where: short stacking energy: -229.353 Base-Backbone interact. energy: 0.074 local terms energy: -274.513939 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -84.600 (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: 159 Temperature: 1.100000 Total energy: -796.945323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.945323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.345323 (E_RNA) where: Base-Base interactions energy: -458.304 where: short stacking energy: -219.833 Base-Backbone interact. energy: -0.690 local terms energy: -253.351574 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: -84.600 (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: 159 Temperature: 1.150000 Total energy: -753.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.316863 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -193.523 Base-Backbone interact. energy: -0.350 local terms energy: -232.586106 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -84.600 (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: 159 Temperature: 1.200000 Total energy: -621.404608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.404608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804608 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -151.945 Base-Backbone interact. energy: -1.963 local terms energy: -202.949121 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: -84.600 (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: 159 Temperature: 1.250000 Total energy: -630.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301055 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -152.375 Base-Backbone interact. energy: -1.114 local terms energy: -198.010154 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -586.031350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.231350 (E_RNA) where: Base-Base interactions energy: -311.137 where: short stacking energy: -143.081 Base-Backbone interact. energy: 0.257 local terms energy: -192.351722 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -553.002174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602174 (E_RNA) where: Base-Base interactions energy: -281.280 where: short stacking energy: -115.147 Base-Backbone interact. energy: 1.334 local terms energy: -186.656756 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: -86.400 (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: 160 Temperature: 0.900000 Total energy: -955.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.098722 (E_RNA) where: Base-Base interactions energy: -565.794 where: short stacking energy: -287.985 Base-Backbone interact. energy: -0.509 local terms energy: -302.795281 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -920.590293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.590293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.190293 (E_RNA) where: Base-Base interactions energy: -561.277 where: short stacking energy: -279.485 Base-Backbone interact. energy: -0.444 local terms energy: -272.468561 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -86.400 (S_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: -892.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.604027 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -262.341 Base-Backbone interact. energy: -1.056 local terms energy: -272.773839 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: -84.600 (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: 160 Temperature: 1.050000 Total energy: -839.435716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.435716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.035716 (E_RNA) where: Base-Base interactions energy: -498.857 where: short stacking energy: -233.200 Base-Backbone interact. energy: -0.521 local terms energy: -253.657102 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -762.243115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.243115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.843115 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -194.922 Base-Backbone interact. energy: -0.559 local terms energy: -241.475373 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -779.121113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.121113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.521113 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -223.754 Base-Backbone interact. energy: 2.766 local terms energy: -229.711836 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: -84.600 (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: 160 Temperature: 1.200000 Total energy: -664.050871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.050871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450871 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.870 local terms energy: -212.678345 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: -84.600 (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: 160 Temperature: 1.250000 Total energy: -619.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654956 (E_RNA) where: Base-Base interactions energy: -330.679 where: short stacking energy: -152.121 Base-Backbone interact. energy: 0.163 local terms energy: -206.138953 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: -82.800 (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: 160 Temperature: 1.300000 Total energy: -605.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427352 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -152.910 Base-Backbone interact. energy: 0.395 local terms energy: -176.005353 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: -86.400 (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: 160 Temperature: 1.350000 Total energy: -577.155649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555649 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.410 local terms energy: -178.336607 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -84.600 (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: 161 Temperature: 0.900000 Total energy: -956.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.138643 (E_RNA) where: Base-Base interactions energy: -576.763 where: short stacking energy: -277.636 Base-Backbone interact. energy: -2.180 local terms energy: -295.195855 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: -82.800 (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: 161 Temperature: 0.950000 Total energy: -914.963721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.963721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.563721 (E_RNA) where: Base-Base interactions energy: -550.150 where: short stacking energy: -252.811 Base-Backbone interact. energy: -0.382 local terms energy: -278.030965 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: -86.400 (S_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: -889.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.009924 (E_RNA) where: Base-Base interactions energy: -531.661 where: short stacking energy: -220.936 Base-Backbone interact. energy: -2.014 local terms energy: -269.335086 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -86.400 (S_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: 161 Temperature: 1.050000 Total energy: -835.783265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.783265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.383265 (E_RNA) where: Base-Base interactions energy: -506.845 where: short stacking energy: -232.271 Base-Backbone interact. energy: 2.798 local terms energy: -245.336833 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -755.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.387219 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -197.216 Base-Backbone interact. energy: -0.483 local terms energy: -226.544359 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -748.528315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.528315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.928315 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -199.782 Base-Backbone interact. energy: -0.195 local terms energy: -232.218715 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: -84.600 (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: 161 Temperature: 1.200000 Total energy: -703.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.815177 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -198.170 Base-Backbone interact. energy: 0.663 local terms energy: -194.415952 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: -82.800 (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: 161 Temperature: 1.250000 Total energy: -594.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048181 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -133.345 Base-Backbone interact. energy: -1.066 local terms energy: -197.895634 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: -84.600 (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: 161 Temperature: 1.300000 Total energy: -683.270577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.270577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870577 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -172.355 Base-Backbone interact. energy: 0.232 local terms energy: -213.796346 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -77.400 (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: 161 Temperature: 1.350000 Total energy: -587.087111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.287111 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -142.579 Base-Backbone interact. energy: -1.172 local terms energy: -177.885569 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: -82.800 (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: 162 Temperature: 0.900000 Total energy: -964.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.715527 (E_RNA) where: Base-Base interactions energy: -582.294 where: short stacking energy: -270.874 Base-Backbone interact. energy: -0.143 local terms energy: -295.278516 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -79.921 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -905.320586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.320586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.920586 (E_RNA) where: Base-Base interactions energy: -537.659 where: short stacking energy: -243.668 Base-Backbone interact. energy: -0.915 local terms energy: -280.346474 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: -86.400 (S_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: -902.208475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.208475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.808475 (E_RNA) where: Base-Base interactions energy: -554.149 where: short stacking energy: -241.727 Base-Backbone interact. energy: -1.990 local terms energy: -259.669568 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: -86.400 (S_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: 162 Temperature: 1.050000 Total energy: -869.502574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.502574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.902574 (E_RNA) where: Base-Base interactions energy: -506.641 where: short stacking energy: -233.399 Base-Backbone interact. energy: -1.462 local terms energy: -276.799679 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: -84.600 (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: 162 Temperature: 1.100000 Total energy: -773.516154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.516154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.716154 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -208.418 Base-Backbone interact. energy: -0.600 local terms energy: -237.572355 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -82.800 (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: 162 Temperature: 1.150000 Total energy: -730.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.596221 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -190.245 Base-Backbone interact. energy: -0.243 local terms energy: -240.091440 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: -82.800 (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: 162 Temperature: 1.200000 Total energy: -686.120919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.120919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320919 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -183.342 Base-Backbone interact. energy: -0.856 local terms energy: -216.632568 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: -82.800 (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: 162 Temperature: 1.250000 Total energy: -629.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740894 (E_RNA) where: Base-Base interactions energy: -343.151 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.773 local terms energy: -198.816641 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -630.221664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.221664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.421664 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -154.572 Base-Backbone interact. energy: 4.993 local terms energy: -191.388549 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: -82.800 (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: 162 Temperature: 1.350000 Total energy: -555.968198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368198 (E_RNA) where: Base-Base interactions energy: -288.811 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.111 local terms energy: -182.668202 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: -84.600 (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: 163 Temperature: 0.900000 Total energy: -946.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.550950 (E_RNA) where: Base-Base interactions energy: -568.084 where: short stacking energy: -275.123 Base-Backbone interact. energy: -0.455 local terms energy: -292.011179 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -83.274 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -920.045582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.045582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.645582 (E_RNA) where: Base-Base interactions energy: -548.697 where: short stacking energy: -264.964 Base-Backbone interact. energy: -0.776 local terms energy: -284.172267 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -893.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.460358 (E_RNA) where: Base-Base interactions energy: -519.716 where: short stacking energy: -243.475 Base-Backbone interact. energy: -1.371 local terms energy: -286.373121 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: -86.400 (S_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: 163 Temperature: 1.050000 Total energy: -858.949155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.949155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.549155 (E_RNA) where: Base-Base interactions energy: -517.912 where: short stacking energy: -250.011 Base-Backbone interact. energy: -0.175 local terms energy: -254.461588 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -766.161446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.161446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.761446 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -199.727 Base-Backbone interact. energy: -2.722 local terms energy: -244.020163 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -728.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.318714 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.758 local terms energy: -232.938636 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -693.042258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.042258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242258 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.932 local terms energy: -233.369510 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -82.800 (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: 163 Temperature: 1.250000 Total energy: -638.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540092 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.093 local terms energy: -204.813932 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -618.074478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474478 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.855 local terms energy: -198.627965 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: -84.600 (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: 163 Temperature: 1.350000 Total energy: -537.963727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363727 (E_RNA) where: Base-Base interactions energy: -287.743 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.242 local terms energy: -165.378762 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: -84.600 (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: 164 Temperature: 0.900000 Total energy: -955.116840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.116840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.716840 (E_RNA) where: Base-Base interactions energy: -570.457 where: short stacking energy: -277.172 Base-Backbone interact. energy: -1.036 local terms energy: -297.223690 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -933.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.769927 (E_RNA) where: Base-Base interactions energy: -577.496 where: short stacking energy: -272.588 Base-Backbone interact. energy: -0.748 local terms energy: -270.526103 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -84.600 (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: 164 Temperature: 1.000000 Total energy: -874.015414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.015414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.615414 (E_RNA) where: Base-Base interactions energy: -519.990 where: short stacking energy: -247.375 Base-Backbone interact. energy: 1.286 local terms energy: -268.911105 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -86.400 (S_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: 164 Temperature: 1.050000 Total energy: -871.146155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.146155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.746155 (E_RNA) where: Base-Base interactions energy: -513.559 where: short stacking energy: -247.676 Base-Backbone interact. energy: -0.886 local terms energy: -270.300460 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -771.381581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.381581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.981581 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -210.799 Base-Backbone interact. energy: -2.096 local terms energy: -243.983847 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -709.775407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.175407 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -184.267 Base-Backbone interact. energy: -1.539 local terms energy: -201.271359 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: -84.600 (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: 164 Temperature: 1.200000 Total energy: -648.034598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.034598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034598 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -162.794 Base-Backbone interact. energy: -1.254 local terms energy: -181.600322 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: -81.000 (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: 164 Temperature: 1.250000 Total energy: -624.221577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.221577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821577 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -162.476 Base-Backbone interact. energy: -1.678 local terms energy: -186.372662 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -618.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458110 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -152.843 Base-Backbone interact. energy: -1.038 local terms energy: -184.135839 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: -86.400 (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: 164 Temperature: 1.350000 Total energy: -531.191328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.591328 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -109.214 Base-Backbone interact. energy: 1.477 local terms energy: -177.606034 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 0.900000 Total energy: -953.302724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.302724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.902724 (E_RNA) where: Base-Base interactions energy: -581.437 where: short stacking energy: -240.989 Base-Backbone interact. energy: -1.304 local terms energy: -284.161525 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -933.781416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.781416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.181416 (E_RNA) where: Base-Base interactions energy: -558.044 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.912 local terms energy: -290.225178 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.000000 Total energy: -882.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.852366 (E_RNA) where: Base-Base interactions energy: -528.563 where: short stacking energy: -245.502 Base-Backbone interact. energy: -0.577 local terms energy: -268.712984 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.050000 Total energy: -887.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.196244 (E_RNA) where: Base-Base interactions energy: -542.190 where: short stacking energy: -257.214 Base-Backbone interact. energy: -0.901 local terms energy: -260.105426 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.100000 Total energy: -748.551761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.551761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.951761 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -192.694 Base-Backbone interact. energy: -1.531 local terms energy: -239.996472 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.150000 Total energy: -689.380969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.380969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780969 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -180.760 Base-Backbone interact. energy: -0.846 local terms energy: -215.740456 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.200000 Total energy: -675.850070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.850070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250070 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -157.958 Base-Backbone interact. energy: -1.148 local terms energy: -208.720753 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: -84.600 (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: 165 Temperature: 1.250000 Total energy: -624.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301309 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -152.803 Base-Backbone interact. energy: -1.656 local terms energy: -204.534729 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -82.800 (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: 165 Temperature: 1.300000 Total energy: -572.084776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284776 (E_RNA) where: Base-Base interactions energy: -308.374 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.006 local terms energy: -180.905337 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: -82.800 (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: 165 Temperature: 1.350000 Total energy: -568.361697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.761697 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -125.388 Base-Backbone interact. energy: -1.517 local terms energy: -196.198959 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: -84.600 (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: 166 Temperature: 0.900000 Total energy: -950.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.273899 (E_RNA) where: Base-Base interactions energy: -582.234 where: short stacking energy: -288.865 Base-Backbone interact. energy: 0.833 local terms energy: -282.873008 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: -86.400 (S_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: 166 Temperature: 0.950000 Total energy: -926.785852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.785852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.185852 (E_RNA) where: Base-Base interactions energy: -568.336 where: short stacking energy: -256.861 Base-Backbone interact. energy: -0.046 local terms energy: -273.803750 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: -84.600 (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: 166 Temperature: 1.000000 Total energy: -906.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.871236 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -251.384 Base-Backbone interact. energy: -1.310 local terms energy: -279.772473 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: -86.400 (S_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: 166 Temperature: 1.050000 Total energy: -849.854257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.854257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.454257 (E_RNA) where: Base-Base interactions energy: -495.805 where: short stacking energy: -232.709 Base-Backbone interact. energy: -1.787 local terms energy: -265.862410 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -787.236101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.236101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.436101 (E_RNA) where: Base-Base interactions energy: -455.326 where: short stacking energy: -208.775 Base-Backbone interact. energy: -0.758 local terms energy: -248.352080 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: -82.800 (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: 166 Temperature: 1.150000 Total energy: -684.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580495 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -185.736 Base-Backbone interact. energy: -0.173 local terms energy: -200.468153 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: -84.600 (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: 166 Temperature: 1.200000 Total energy: -689.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890138 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -188.717 Base-Backbone interact. energy: 1.167 local terms energy: -200.945787 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -606.408328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008328 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -164.301 Base-Backbone interact. energy: -1.161 local terms energy: -202.176175 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -608.833606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233606 (E_RNA) where: Base-Base interactions energy: -344.392 where: short stacking energy: -143.912 Base-Backbone interact. energy: 0.578 local terms energy: -180.419521 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: -84.600 (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: 166 Temperature: 1.350000 Total energy: -554.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.533465 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -121.920 Base-Backbone interact. energy: 1.660 local terms energy: -196.014863 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: -86.400 (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: 167 Temperature: 0.900000 Total energy: -961.207534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.207534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.607534 (E_RNA) where: Base-Base interactions energy: -574.182 where: short stacking energy: -272.690 Base-Backbone interact. energy: -0.307 local terms energy: -302.119081 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: -84.600 (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: 167 Temperature: 0.950000 Total energy: -930.856765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.856765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.056765 (E_RNA) where: Base-Base interactions energy: -566.064 where: short stacking energy: -256.687 Base-Backbone interact. energy: -0.737 local terms energy: -281.255315 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -71.463 Dist. restrs. and SS energy: -82.800 (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: 167 Temperature: 1.000000 Total energy: -899.594387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.594387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.194387 (E_RNA) where: Base-Base interactions energy: -539.858 where: short stacking energy: -229.895 Base-Backbone interact. energy: -1.598 local terms energy: -271.738679 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: -86.400 (S_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: 167 Temperature: 1.050000 Total energy: -854.016301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.016301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.616301 (E_RNA) where: Base-Base interactions energy: -519.540 where: short stacking energy: -238.438 Base-Backbone interact. energy: 0.764 local terms energy: -248.840439 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -787.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018302 (E_RNA) where: Base-Base interactions energy: -463.567 where: short stacking energy: -216.616 Base-Backbone interact. energy: -0.385 local terms energy: -239.066846 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: -84.600 (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: 167 Temperature: 1.150000 Total energy: -708.905195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.905195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505195 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.975 local terms energy: -212.566746 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -667.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076898 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -161.079 Base-Backbone interact. energy: 2.633 local terms energy: -207.783958 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: -82.800 (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: 167 Temperature: 1.250000 Total energy: -607.798336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.798336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198336 (E_RNA) where: Base-Base interactions energy: -318.051 where: short stacking energy: -149.358 Base-Backbone interact. energy: 0.237 local terms energy: -205.384790 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: -84.600 (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: 167 Temperature: 1.300000 Total energy: -599.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334942 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.516 local terms energy: -203.498936 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: -86.400 (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: 167 Temperature: 1.350000 Total energy: -554.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296339 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.686 local terms energy: -160.754266 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: -81.000 (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: 168 Temperature: 0.900000 Total energy: -950.327422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.327422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.727422 (E_RNA) where: Base-Base interactions energy: -566.690 where: short stacking energy: -252.087 Base-Backbone interact. energy: 0.489 local terms energy: -299.526221 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -84.600 (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: 168 Temperature: 0.950000 Total energy: -944.445296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.445296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.045296 (E_RNA) where: Base-Base interactions energy: -576.462 where: short stacking energy: -273.285 Base-Backbone interact. energy: -0.146 local terms energy: -281.437388 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: -86.400 (S_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: 168 Temperature: 1.000000 Total energy: -898.106999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.506999 (E_RNA) where: Base-Base interactions energy: -531.274 where: short stacking energy: -246.658 Base-Backbone interact. energy: -0.816 local terms energy: -281.416973 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: -84.600 (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: 168 Temperature: 1.050000 Total energy: -849.460675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.460675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.860675 (E_RNA) where: Base-Base interactions energy: -507.465 where: short stacking energy: -237.180 Base-Backbone interact. energy: 1.502 local terms energy: -258.898179 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: -84.600 (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: 168 Temperature: 1.100000 Total energy: -788.738783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.738783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.338783 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -219.143 Base-Backbone interact. energy: -0.583 local terms energy: -238.343578 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -716.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.411522 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -192.890 Base-Backbone interact. energy: -0.611 local terms energy: -222.182190 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -693.502382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.502382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702382 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -166.983 Base-Backbone interact. energy: -2.196 local terms energy: -222.454958 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: -82.800 (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: 168 Temperature: 1.250000 Total energy: -621.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375417 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.234 local terms energy: -202.435131 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: -86.400 (S_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: 168 Temperature: 1.300000 Total energy: -572.889331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089331 (E_RNA) where: Base-Base interactions energy: -308.928 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.358 local terms energy: -181.519328 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: -82.800 (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: 168 Temperature: 1.350000 Total energy: -575.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823959 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -135.931 Base-Backbone interact. energy: -2.234 local terms energy: -190.817869 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: -84.600 (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: 169 Temperature: 0.900000 Total energy: -951.011289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.011289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.411289 (E_RNA) where: Base-Base interactions energy: -581.375 where: short stacking energy: -284.831 Base-Backbone interact. energy: 0.420 local terms energy: -285.455977 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: -84.600 (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: 169 Temperature: 0.950000 Total energy: -937.334821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.334821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.934821 (E_RNA) where: Base-Base interactions energy: -555.977 where: short stacking energy: -260.246 Base-Backbone interact. energy: -2.061 local terms energy: -292.897507 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -899.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.845431 (E_RNA) where: Base-Base interactions energy: -527.737 where: short stacking energy: -254.695 Base-Backbone interact. energy: -2.942 local terms energy: -286.166481 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: -82.800 (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: 169 Temperature: 1.050000 Total energy: -821.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.580691 (E_RNA) where: Base-Base interactions energy: -465.788 where: short stacking energy: -211.421 Base-Backbone interact. energy: -0.928 local terms energy: -268.864585 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: -86.400 (S_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: 169 Temperature: 1.100000 Total energy: -830.643770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.643770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.843770 (E_RNA) where: Base-Base interactions energy: -481.606 where: short stacking energy: -225.867 Base-Backbone interact. energy: -1.493 local terms energy: -264.745031 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: -82.800 (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: 169 Temperature: 1.150000 Total energy: -700.203772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.203772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803772 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.189 local terms energy: -215.602279 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -683.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162622 (E_RNA) where: Base-Base interactions energy: -374.037 where: short stacking energy: -157.058 Base-Backbone interact. energy: 0.204 local terms energy: -223.329289 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -619.987285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.987285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387285 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -142.264 Base-Backbone interact. energy: -2.379 local terms energy: -193.081006 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: -84.600 (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: 169 Temperature: 1.300000 Total energy: -616.386592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.386592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986592 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -150.380 Base-Backbone interact. energy: 0.213 local terms energy: -209.395114 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: -86.400 (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: 169 Temperature: 1.350000 Total energy: -539.137425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.337425 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -121.321 Base-Backbone interact. energy: -0.908 local terms energy: -166.327663 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: -82.800 (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: 170 Temperature: 0.900000 Total energy: -951.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.974124 (E_RNA) where: Base-Base interactions energy: -570.852 where: short stacking energy: -272.519 Base-Backbone interact. energy: -1.016 local terms energy: -293.106242 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -906.813849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.813849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.413849 (E_RNA) where: Base-Base interactions energy: -547.922 where: short stacking energy: -241.434 Base-Backbone interact. energy: -0.305 local terms energy: -272.186963 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -886.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.286800 (E_RNA) where: Base-Base interactions energy: -541.755 where: short stacking energy: -249.498 Base-Backbone interact. energy: 0.372 local terms energy: -260.903195 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -84.600 (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: 170 Temperature: 1.050000 Total energy: -816.887353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.887353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.287353 (E_RNA) where: Base-Base interactions energy: -462.064 where: short stacking energy: -218.862 Base-Backbone interact. energy: 2.103 local terms energy: -272.327239 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: -84.600 (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: 170 Temperature: 1.100000 Total energy: -855.316676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.316676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.716676 (E_RNA) where: Base-Base interactions energy: -519.042 where: short stacking energy: -247.756 Base-Backbone interact. energy: 3.207 local terms energy: -254.881694 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: -84.600 (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: 170 Temperature: 1.150000 Total energy: -671.457156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.457156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057156 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -181.076 Base-Backbone interact. energy: -0.303 local terms energy: -204.897497 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -675.228341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.228341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828341 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -176.306 Base-Backbone interact. energy: 4.081 local terms energy: -195.827829 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -640.664935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264935 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.947 local terms energy: -185.791346 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: -86.400 (S_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: 170 Temperature: 1.300000 Total energy: -600.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764495 (E_RNA) where: Base-Base interactions energy: -324.516 where: short stacking energy: -150.319 Base-Backbone interact. energy: 1.198 local terms energy: -190.446552 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: -86.400 (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: 170 Temperature: 1.350000 Total energy: -553.151440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.551440 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -114.397 Base-Backbone interact. energy: -1.427 local terms energy: -184.140946 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: -84.600 (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: 171 Temperature: 0.900000 Total energy: -960.430129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.430129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.030129 (E_RNA) where: Base-Base interactions energy: -576.710 where: short stacking energy: -272.762 Base-Backbone interact. energy: -0.094 local terms energy: -297.225797 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -887.869598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.869598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.469598 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -253.653 Base-Backbone interact. energy: 0.848 local terms energy: -257.945068 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -68.088 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -898.113682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.113682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.713682 (E_RNA) where: Base-Base interactions energy: -545.610 where: short stacking energy: -253.202 Base-Backbone interact. energy: -0.669 local terms energy: -265.434760 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: -86.400 (S_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: 171 Temperature: 1.050000 Total energy: -880.856690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.856690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.256690 (E_RNA) where: Base-Base interactions energy: -518.727 where: short stacking energy: -245.961 Base-Backbone interact. energy: -1.228 local terms energy: -276.301640 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -84.600 (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: 171 Temperature: 1.100000 Total energy: -809.603871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.603871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.203871 (E_RNA) where: Base-Base interactions energy: -463.456 where: short stacking energy: -218.780 Base-Backbone interact. energy: 0.762 local terms energy: -260.510218 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -701.701589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.701589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.501589 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -188.303 Base-Backbone interact. energy: 0.561 local terms energy: -222.309345 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -667.302684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.302684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702684 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -163.746 Base-Backbone interact. energy: 0.227 local terms energy: -213.928755 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: -84.600 (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: 171 Temperature: 1.250000 Total energy: -597.267175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667175 (E_RNA) where: Base-Base interactions energy: -337.014 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.814 local terms energy: -174.838979 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: -84.600 (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: 171 Temperature: 1.300000 Total energy: -628.101169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301169 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -205.506542 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: -82.800 (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: 171 Temperature: 1.350000 Total energy: -555.433004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033004 (E_RNA) where: Base-Base interactions energy: -307.174 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.430 local terms energy: -161.428563 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: -86.400 (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: 172 Temperature: 0.900000 Total energy: -956.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.898935 (E_RNA) where: Base-Base interactions energy: -579.351 where: short stacking energy: -259.926 Base-Backbone interact. energy: 0.902 local terms energy: -291.450148 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -74.779 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -920.624270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.624270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.224270 (E_RNA) where: Base-Base interactions energy: -546.801 where: short stacking energy: -267.247 Base-Backbone interact. energy: 0.003 local terms energy: -287.426472 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -931.581927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.581927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.181927 (E_RNA) where: Base-Base interactions energy: -560.110 where: short stacking energy: -258.965 Base-Backbone interact. energy: -1.494 local terms energy: -283.578335 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: -86.400 (S_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: 172 Temperature: 1.050000 Total energy: -890.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.767676 (E_RNA) where: Base-Base interactions energy: -536.317 where: short stacking energy: -258.288 Base-Backbone interact. energy: -0.062 local terms energy: -267.388831 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: -86.400 (S_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: 172 Temperature: 1.100000 Total energy: -737.327541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.327541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.927541 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -208.521 Base-Backbone interact. energy: 0.516 local terms energy: -231.003434 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -775.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.591924 (E_RNA) where: Base-Base interactions energy: -460.074 where: short stacking energy: -215.213 Base-Backbone interact. energy: 2.907 local terms energy: -235.424128 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: -82.800 (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: 172 Temperature: 1.200000 Total energy: -598.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.625613 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -157.320 Base-Backbone interact. energy: 4.373 local terms energy: -176.558194 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: -82.800 (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: 172 Temperature: 1.250000 Total energy: -618.783843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383843 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.823 local terms energy: -199.247355 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: -86.400 (S_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: 172 Temperature: 1.300000 Total energy: -653.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023240 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -167.524 Base-Backbone interact. energy: 1.684 local terms energy: -204.424634 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: -86.400 (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: 172 Temperature: 1.350000 Total energy: -571.257798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.457798 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.551 local terms energy: -178.789804 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: -82.800 (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: 173 Temperature: 0.900000 Total energy: -963.044709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.044709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.644709 (E_RNA) where: Base-Base interactions energy: -576.200 where: short stacking energy: -275.769 Base-Backbone interact. energy: -0.389 local terms energy: -300.056007 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: -86.400 (S_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: 173 Temperature: 0.950000 Total energy: -954.272650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.272650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.472650 (E_RNA) where: Base-Base interactions energy: -558.519 where: short stacking energy: -252.892 Base-Backbone interact. energy: -0.926 local terms energy: -312.027505 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -86.613 Dist. restrs. and SS energy: -82.800 (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: 173 Temperature: 1.000000 Total energy: -894.784531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.784531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.384531 (E_RNA) where: Base-Base interactions energy: -536.378 where: short stacking energy: -243.663 Base-Backbone interact. energy: -0.570 local terms energy: -271.436117 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: -86.400 (S_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: 173 Temperature: 1.050000 Total energy: -882.129454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.129454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529454 (E_RNA) where: Base-Base interactions energy: -522.789 where: short stacking energy: -239.387 Base-Backbone interact. energy: -0.504 local terms energy: -274.236877 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -84.600 (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: 173 Temperature: 1.100000 Total energy: -743.202445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.802445 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -189.937 Base-Backbone interact. energy: 0.009 local terms energy: -243.561943 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -786.785340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.785340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.185340 (E_RNA) where: Base-Base interactions energy: -464.859 where: short stacking energy: -213.619 Base-Backbone interact. energy: 1.410 local terms energy: -238.736584 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: -84.600 (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: 173 Temperature: 1.200000 Total energy: -645.599891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.599891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799891 (E_RNA) where: Base-Base interactions energy: -340.790 where: short stacking energy: -159.414 Base-Backbone interact. energy: -1.914 local terms energy: -220.095879 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: -82.800 (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: 173 Temperature: 1.250000 Total energy: -660.770469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.770469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970469 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -183.757 Base-Backbone interact. energy: 1.018 local terms energy: -198.663767 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: -82.800 (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: 173 Temperature: 1.300000 Total energy: -601.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063858 (E_RNA) where: Base-Base interactions energy: -329.588 where: short stacking energy: -144.710 Base-Backbone interact. energy: -1.352 local terms energy: -188.124519 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: -82.800 (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: 173 Temperature: 1.350000 Total energy: -582.193090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193090 (E_RNA) where: Base-Base interactions energy: -300.477 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.449 local terms energy: -200.267279 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -973.909473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.909473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.509473 (E_RNA) where: Base-Base interactions energy: -592.938 where: short stacking energy: -288.195 Base-Backbone interact. energy: 0.217 local terms energy: -294.788888 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: -86.400 (S_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: 174 Temperature: 0.950000 Total energy: -941.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.513351 (E_RNA) where: Base-Base interactions energy: -566.813 where: short stacking energy: -265.427 Base-Backbone interact. energy: -1.596 local terms energy: -287.104630 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: -86.400 (S_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: 174 Temperature: 1.000000 Total energy: -896.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.474494 (E_RNA) where: Base-Base interactions energy: -527.347 where: short stacking energy: -248.453 Base-Backbone interact. energy: 0.283 local terms energy: -283.410693 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: -86.400 (S_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: 174 Temperature: 1.050000 Total energy: -881.281123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.281123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.881123 (E_RNA) where: Base-Base interactions energy: -517.791 where: short stacking energy: -234.258 Base-Backbone interact. energy: -0.287 local terms energy: -276.802992 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -829.583063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.583063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983063 (E_RNA) where: Base-Base interactions energy: -491.998 where: short stacking energy: -240.603 Base-Backbone interact. energy: 0.574 local terms energy: -253.558312 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -84.600 (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: 174 Temperature: 1.150000 Total energy: -737.527541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.527541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.127541 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -197.071 Base-Backbone interact. energy: 0.706 local terms energy: -228.680227 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: -86.400 (S_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: 174 Temperature: 1.200000 Total energy: -648.112475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.112475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312475 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -168.040 Base-Backbone interact. energy: 1.270 local terms energy: -208.757622 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: -82.800 (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: 174 Temperature: 1.250000 Total energy: -601.159616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359616 (E_RNA) where: Base-Base interactions energy: -316.365 where: short stacking energy: -142.161 Base-Backbone interact. energy: 1.288 local terms energy: -203.282644 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: -82.800 (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: 174 Temperature: 1.300000 Total energy: -579.439235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839235 (E_RNA) where: Base-Base interactions energy: -306.528 where: short stacking energy: -136.091 Base-Backbone interact. energy: 1.737 local terms energy: -190.048159 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: -84.600 (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: 174 Temperature: 1.350000 Total energy: -574.892587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.492587 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.587 local terms energy: -168.008396 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -977.974476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.974476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.374476 (E_RNA) where: Base-Base interactions energy: -608.645 where: short stacking energy: -264.150 Base-Backbone interact. energy: -2.212 local terms energy: -282.517374 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: -84.600 (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: 175 Temperature: 0.950000 Total energy: -938.602082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.602082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.002082 (E_RNA) where: Base-Base interactions energy: -562.830 where: short stacking energy: -263.936 Base-Backbone interact. energy: -0.533 local terms energy: -290.639796 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: -84.600 (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: 175 Temperature: 1.000000 Total energy: -889.178362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.178362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.778362 (E_RNA) where: Base-Base interactions energy: -525.029 where: short stacking energy: -242.996 Base-Backbone interact. energy: -1.164 local terms energy: -276.585607 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: -86.400 (S_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: 175 Temperature: 1.050000 Total energy: -857.198115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.198115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.598115 (E_RNA) where: Base-Base interactions energy: -498.330 where: short stacking energy: -235.485 Base-Backbone interact. energy: -0.448 local terms energy: -273.820021 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: -84.600 (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: 175 Temperature: 1.100000 Total energy: -789.468312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.468312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.068312 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -217.755 Base-Backbone interact. energy: 0.438 local terms energy: -255.406237 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -742.222588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.222588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.822588 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -192.027 Base-Backbone interact. energy: 0.246 local terms energy: -220.792150 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: -86.400 (S_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: -623.166959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.166959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.566959 (E_RNA) where: Base-Base interactions energy: -341.968 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.589 local terms energy: -196.009969 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: -84.600 (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: 175 Temperature: 1.250000 Total energy: -600.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.329674 (E_RNA) where: Base-Base interactions energy: -330.738 where: short stacking energy: -150.827 Base-Backbone interact. energy: -1.004 local terms energy: -182.588271 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -566.616462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016462 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -140.562 Base-Backbone interact. energy: 0.119 local terms energy: -184.007463 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: -84.600 (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: 175 Temperature: 1.350000 Total energy: -581.036564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636564 (E_RNA) where: Base-Base interactions energy: -297.444 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.199 local terms energy: -196.994169 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -978.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.032107 (E_RNA) where: Base-Base interactions energy: -600.408 where: short stacking energy: -264.855 Base-Backbone interact. energy: -0.721 local terms energy: -290.902570 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -81.276 Dist. restrs. and SS energy: -86.400 (S_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: 176 Temperature: 0.950000 Total energy: -937.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845846 (E_RNA) where: Base-Base interactions energy: -559.017 where: short stacking energy: -255.406 Base-Backbone interact. energy: -1.193 local terms energy: -290.636068 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: -86.400 (S_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: 176 Temperature: 1.000000 Total energy: -897.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.411822 (E_RNA) where: Base-Base interactions energy: -515.413 where: short stacking energy: -249.808 Base-Backbone interact. energy: -2.542 local terms energy: -293.456230 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: -86.400 (S_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: 176 Temperature: 1.050000 Total energy: -873.307823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.307823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.707823 (E_RNA) where: Base-Base interactions energy: -520.601 where: short stacking energy: -257.866 Base-Backbone interact. energy: -0.258 local terms energy: -267.848929 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: -84.600 (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: 176 Temperature: 1.100000 Total energy: -771.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.925731 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.479 local terms energy: -235.541769 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -777.259733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.259733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.259733 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -207.798 Base-Backbone interact. energy: -1.253 local terms energy: -248.281996 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -81.000 (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: 176 Temperature: 1.200000 Total energy: -613.444929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.444929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844929 (E_RNA) where: Base-Base interactions energy: -332.666 where: short stacking energy: -162.326 Base-Backbone interact. energy: -1.140 local terms energy: -195.039501 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: -84.600 (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: 176 Temperature: 1.250000 Total energy: -618.026342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.026342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426342 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -162.601 Base-Backbone interact. energy: 1.707 local terms energy: -205.262440 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: -84.600 (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: 176 Temperature: 1.300000 Total energy: -604.568736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.168736 (E_RNA) where: Base-Base interactions energy: -309.174 where: short stacking energy: -145.496 Base-Backbone interact. energy: 1.509 local terms energy: -210.504146 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: -86.400 (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: 176 Temperature: 1.350000 Total energy: -596.463696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.863696 (E_RNA) where: Base-Base interactions energy: -314.189 where: short stacking energy: -151.835 Base-Backbone interact. energy: -1.402 local terms energy: -196.273119 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -985.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.583352 (E_RNA) where: Base-Base interactions energy: -618.496 where: short stacking energy: -279.459 Base-Backbone interact. energy: -0.646 local terms energy: -280.441491 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -939.860453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.860453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.460453 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -263.514 Base-Backbone interact. energy: -3.198 local terms energy: -286.477977 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -80.755 Dist. restrs. and SS energy: -86.400 (S_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: 177 Temperature: 1.000000 Total energy: -875.231746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.631746 (E_RNA) where: Base-Base interactions energy: -521.315 where: short stacking energy: -253.043 Base-Backbone interact. energy: -1.751 local terms energy: -267.565832 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: -84.600 (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: 177 Temperature: 1.050000 Total energy: -864.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.801739 (E_RNA) where: Base-Base interactions energy: -509.336 where: short stacking energy: -266.778 Base-Backbone interact. energy: 1.393 local terms energy: -273.858334 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: -82.800 (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: 177 Temperature: 1.100000 Total energy: -792.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.682385 (E_RNA) where: Base-Base interactions energy: -455.534 where: short stacking energy: -228.390 Base-Backbone interact. energy: -0.923 local terms energy: -249.225360 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -804.193865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.193865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.393865 (E_RNA) where: Base-Base interactions energy: -475.263 where: short stacking energy: -230.435 Base-Backbone interact. energy: -0.231 local terms energy: -245.899606 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -82.800 (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: 177 Temperature: 1.200000 Total energy: -598.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.372212 (E_RNA) where: Base-Base interactions energy: -301.553 where: short stacking energy: -139.319 Base-Backbone interact. energy: -2.009 local terms energy: -210.810304 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: -84.600 (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: 177 Temperature: 1.250000 Total energy: -626.340544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.340544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340544 (E_RNA) where: Base-Base interactions energy: -336.399 where: short stacking energy: -135.333 Base-Backbone interact. energy: 0.130 local terms energy: -209.071547 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: -81.000 (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: 177 Temperature: 1.300000 Total energy: -593.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080895 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -157.073 Base-Backbone interact. energy: 0.870 local terms energy: -194.947096 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: -86.400 (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: 177 Temperature: 1.350000 Total energy: -549.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.987363 (E_RNA) where: Base-Base interactions energy: -301.740 where: short stacking energy: -125.393 Base-Backbone interact. energy: -2.612 local terms energy: -160.635668 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -975.062148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.062148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.262148 (E_RNA) where: Base-Base interactions energy: -602.041 where: short stacking energy: -275.235 Base-Backbone interact. energy: -0.922 local terms energy: -289.298737 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: -82.800 (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: 178 Temperature: 0.950000 Total energy: -951.783114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.783114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.983114 (E_RNA) where: Base-Base interactions energy: -572.205 where: short stacking energy: -285.374 Base-Backbone interact. energy: -0.449 local terms energy: -296.328915 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: -82.800 (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: 178 Temperature: 1.000000 Total energy: -908.491645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.491645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.091645 (E_RNA) where: Base-Base interactions energy: -535.408 where: short stacking energy: -266.190 Base-Backbone interact. energy: 1.895 local terms energy: -288.579036 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -828.020578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.020578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.620578 (E_RNA) where: Base-Base interactions energy: -491.361 where: short stacking energy: -216.058 Base-Backbone interact. energy: 0.104 local terms energy: -250.364536 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -814.733671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.733671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.333671 (E_RNA) where: Base-Base interactions energy: -482.824 where: short stacking energy: -230.806 Base-Backbone interact. energy: 0.292 local terms energy: -245.801451 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -792.914442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.914442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.314442 (E_RNA) where: Base-Base interactions energy: -468.197 where: short stacking energy: -225.462 Base-Backbone interact. energy: -1.717 local terms energy: -238.400221 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: -84.600 (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: 178 Temperature: 1.200000 Total energy: -619.807101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.807101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.207101 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.612 local terms energy: -216.757496 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: -84.600 (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: 178 Temperature: 1.250000 Total energy: -623.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321482 (E_RNA) where: Base-Base interactions energy: -331.283 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.893 local terms energy: -208.144787 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: -82.800 (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: 178 Temperature: 1.300000 Total energy: -559.126366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.726366 (E_RNA) where: Base-Base interactions energy: -281.077 where: short stacking energy: -126.566 Base-Backbone interact. energy: -0.618 local terms energy: -191.031725 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: -86.400 (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: 178 Temperature: 1.350000 Total energy: -599.587109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987109 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -155.174 Base-Backbone interact. energy: 1.025 local terms energy: -183.800330 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -967.326088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.326088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.926088 (E_RNA) where: Base-Base interactions energy: -598.430 where: short stacking energy: -275.745 Base-Backbone interact. energy: -0.531 local terms energy: -281.964849 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: -86.400 (S_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: 179 Temperature: 0.950000 Total energy: -960.574931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.574931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.174931 (E_RNA) where: Base-Base interactions energy: -582.595 where: short stacking energy: -275.160 Base-Backbone interact. energy: -0.334 local terms energy: -291.245537 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -83.427 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -876.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.571688 (E_RNA) where: Base-Base interactions energy: -521.915 where: short stacking energy: -258.301 Base-Backbone interact. energy: -0.342 local terms energy: -268.314688 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -845.448486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.448486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.848486 (E_RNA) where: Base-Base interactions energy: -487.302 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.440 local terms energy: -273.106525 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -792.595012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.595012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.195012 (E_RNA) where: Base-Base interactions energy: -465.836 where: short stacking energy: -202.955 Base-Backbone interact. energy: -1.248 local terms energy: -239.110975 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -773.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.296821 (E_RNA) where: Base-Base interactions energy: -458.901 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.799 local terms energy: -227.596565 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: -86.400 (S_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: 179 Temperature: 1.200000 Total energy: -685.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976243 (E_RNA) where: Base-Base interactions energy: -374.880 where: short stacking energy: -169.894 Base-Backbone interact. energy: 1.277 local terms energy: -225.373389 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -633.474960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.474960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874960 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.400 local terms energy: -204.761889 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: -84.600 (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: 179 Temperature: 1.300000 Total energy: -595.584230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.184230 (E_RNA) where: Base-Base interactions energy: -307.314 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.872 local terms energy: -200.998515 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: -86.400 (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: 179 Temperature: 1.350000 Total energy: -582.949745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.349745 (E_RNA) where: Base-Base interactions energy: -311.975 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.485 local terms energy: -185.890384 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -968.075632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.075632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.275632 (E_RNA) where: Base-Base interactions energy: -584.601 where: short stacking energy: -267.637 Base-Backbone interact. energy: -1.527 local terms energy: -299.148046 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: -82.800 (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: 180 Temperature: 0.950000 Total energy: -956.219817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.219817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.819817 (E_RNA) where: Base-Base interactions energy: -569.661 where: short stacking energy: -258.615 Base-Backbone interact. energy: 2.434 local terms energy: -302.592833 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -854.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.875699 (E_RNA) where: Base-Base interactions energy: -499.375 where: short stacking energy: -231.188 Base-Backbone interact. energy: -3.573 local terms energy: -264.928014 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -854.040003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.040003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.240003 (E_RNA) where: Base-Base interactions energy: -500.260 where: short stacking energy: -246.473 Base-Backbone interact. energy: -0.471 local terms energy: -270.509381 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -825.858676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.858676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.458676 (E_RNA) where: Base-Base interactions energy: -477.383 where: short stacking energy: -212.084 Base-Backbone interact. energy: 0.666 local terms energy: -262.741213 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -766.333173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.333173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.733173 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -207.234 Base-Backbone interact. energy: -0.499 local terms energy: -243.460859 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: -84.600 (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: 180 Temperature: 1.200000 Total energy: -662.560567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.560567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160567 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -156.515 Base-Backbone interact. energy: -2.041 local terms energy: -197.240198 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -628.207524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.207524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.207524 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -141.424 Base-Backbone interact. energy: 3.116 local terms energy: -207.610810 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: -81.000 (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: 180 Temperature: 1.300000 Total energy: -583.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656210 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -146.307 Base-Backbone interact. energy: 1.654 local terms energy: -173.144452 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: -82.800 (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: 180 Temperature: 1.350000 Total energy: -563.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.911755 (E_RNA) where: Base-Base interactions energy: -302.404 where: short stacking energy: -133.418 Base-Backbone interact. energy: -1.079 local terms energy: -173.429090 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -975.126435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.126435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.526435 (E_RNA) where: Base-Base interactions energy: -593.963 where: short stacking energy: -288.587 Base-Backbone interact. energy: -1.536 local terms energy: -295.027660 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -84.600 (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: 181 Temperature: 0.950000 Total energy: -942.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.204744 (E_RNA) where: Base-Base interactions energy: -571.339 where: short stacking energy: -256.537 Base-Backbone interact. energy: -2.514 local terms energy: -284.351978 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: -84.600 (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: 181 Temperature: 1.000000 Total energy: -856.129296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.129296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.729296 (E_RNA) where: Base-Base interactions energy: -497.532 where: short stacking energy: -251.629 Base-Backbone interact. energy: 0.088 local terms energy: -272.285236 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -854.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.157923 (E_RNA) where: Base-Base interactions energy: -524.557 where: short stacking energy: -240.780 Base-Backbone interact. energy: 1.508 local terms energy: -245.108810 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -810.763259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.763259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.363259 (E_RNA) where: Base-Base interactions energy: -472.387 where: short stacking energy: -219.087 Base-Backbone interact. energy: -0.285 local terms energy: -251.691366 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -86.400 (S_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: -690.054693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.054693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654693 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -170.842 Base-Backbone interact. energy: -2.858 local terms energy: -215.122927 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -729.271762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.271762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.671762 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -185.162 Base-Backbone interact. energy: 1.373 local terms energy: -228.809701 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: -84.600 (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: 181 Temperature: 1.250000 Total energy: -620.688204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.688204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088204 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -156.141 Base-Backbone interact. energy: 4.420 local terms energy: -203.223536 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: -84.600 (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: 181 Temperature: 1.300000 Total energy: -619.252999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652999 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -149.392 Base-Backbone interact. energy: -2.332 local terms energy: -197.901648 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: -84.600 (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: 181 Temperature: 1.350000 Total energy: -569.946597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346597 (E_RNA) where: Base-Base interactions energy: -304.012 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.066 local terms energy: -181.268758 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 0.900000 Total energy: -958.196428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.196428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.796428 (E_RNA) where: Base-Base interactions energy: -579.414 where: short stacking energy: -259.704 Base-Backbone interact. energy: -0.412 local terms energy: -291.970268 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -964.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.900082 (E_RNA) where: Base-Base interactions energy: -592.221 where: short stacking energy: -287.795 Base-Backbone interact. energy: -0.718 local terms energy: -286.961452 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 1.000000 Total energy: -866.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.348039 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -236.147 Base-Backbone interact. energy: -1.091 local terms energy: -264.689612 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: -86.400 (S_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: 182 Temperature: 1.050000 Total energy: -811.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009493 (E_RNA) where: Base-Base interactions energy: -459.815 where: short stacking energy: -232.496 Base-Backbone interact. energy: -0.122 local terms energy: -265.073092 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -770.105586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.105586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.505586 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.216 local terms energy: -238.075056 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 1.150000 Total energy: -704.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329651 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -179.978 Base-Backbone interact. energy: -1.451 local terms energy: -223.565414 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 1.200000 Total energy: -772.206237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.206237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.606237 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -193.220 Base-Backbone interact. energy: -0.587 local terms energy: -233.726844 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 1.250000 Total energy: -653.481243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081243 (E_RNA) where: Base-Base interactions energy: -360.963 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.382 local terms energy: -205.737193 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -608.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895532 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -148.250 Base-Backbone interact. energy: 0.570 local terms energy: -200.516878 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: -84.600 (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: 182 Temperature: 1.350000 Total energy: -580.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738612 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -161.562 Base-Backbone interact. energy: 2.813 local terms energy: -190.989871 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: -84.600 (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: 183 Temperature: 0.900000 Total energy: -957.447027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.447027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.047027 (E_RNA) where: Base-Base interactions energy: -568.287 where: short stacking energy: -259.954 Base-Backbone interact. energy: 1.063 local terms energy: -303.822990 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -952.240067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.240067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.840067 (E_RNA) where: Base-Base interactions energy: -583.650 where: short stacking energy: -284.651 Base-Backbone interact. energy: -1.887 local terms energy: -280.303065 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -86.059 Dist. restrs. and SS energy: -86.400 (S_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: 183 Temperature: 1.000000 Total energy: -885.641035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.641035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.241035 (E_RNA) where: Base-Base interactions energy: -530.690 where: short stacking energy: -252.887 Base-Backbone interact. energy: -0.506 local terms energy: -268.045359 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: -86.400 (S_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: 183 Temperature: 1.050000 Total energy: -853.855485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.855485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.455485 (E_RNA) where: Base-Base interactions energy: -498.664 where: short stacking energy: -224.540 Base-Backbone interact. energy: -0.175 local terms energy: -268.616130 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -787.517008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.117008 (E_RNA) where: Base-Base interactions energy: -459.675 where: short stacking energy: -199.645 Base-Backbone interact. energy: -0.035 local terms energy: -241.406521 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -800.647787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.647787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.247787 (E_RNA) where: Base-Base interactions energy: -483.577 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.743 local terms energy: -229.928070 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: -86.400 (S_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: 183 Temperature: 1.200000 Total energy: -669.225901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.225901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825901 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -176.164 Base-Backbone interact. energy: 0.559 local terms energy: -207.126641 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -632.796877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.796877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396877 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -151.508 Base-Backbone interact. energy: -1.287 local terms energy: -227.630257 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: -86.400 (S_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: 183 Temperature: 1.300000 Total energy: -598.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910274 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.312 local terms energy: -199.192637 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -81.000 (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: 183 Temperature: 1.350000 Total energy: -560.815133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615133 (E_RNA) where: Base-Base interactions energy: -295.571 where: short stacking energy: -131.533 Base-Backbone interact. energy: -1.695 local terms energy: -184.349043 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: -79.200 (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: 184 Temperature: 0.900000 Total energy: -960.672493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.672493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.272493 (E_RNA) where: Base-Base interactions energy: -575.120 where: short stacking energy: -277.761 Base-Backbone interact. energy: 3.109 local terms energy: -302.261777 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -962.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.334261 (E_RNA) where: Base-Base interactions energy: -583.822 where: short stacking energy: -269.084 Base-Backbone interact. energy: 1.077 local terms energy: -295.589203 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: -84.600 (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: 184 Temperature: 1.000000 Total energy: -867.313773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.313773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.713773 (E_RNA) where: Base-Base interactions energy: -514.369 where: short stacking energy: -240.436 Base-Backbone interact. energy: -1.479 local terms energy: -266.865709 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -84.600 (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: 184 Temperature: 1.050000 Total energy: -862.916978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.916978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.516978 (E_RNA) where: Base-Base interactions energy: -500.954 where: short stacking energy: -237.126 Base-Backbone interact. energy: -0.101 local terms energy: -275.461859 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -763.128435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.128435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.728435 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -205.312 Base-Backbone interact. energy: 0.005 local terms energy: -238.551012 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -792.554485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.554485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954485 (E_RNA) where: Base-Base interactions energy: -473.831 where: short stacking energy: -221.077 Base-Backbone interact. energy: -0.638 local terms energy: -233.485465 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -84.600 (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: 184 Temperature: 1.200000 Total energy: -636.075093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.075093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475093 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -159.768 Base-Backbone interact. energy: 2.208 local terms energy: -219.077745 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: -84.600 (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: 184 Temperature: 1.250000 Total energy: -635.436882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.436882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036882 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.406 local terms energy: -212.121477 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: -86.400 (S_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: 184 Temperature: 1.300000 Total energy: -620.518366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.518366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918366 (E_RNA) where: Base-Base interactions energy: -340.201 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.452 local terms energy: -195.265050 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: -84.600 (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: 184 Temperature: 1.350000 Total energy: -571.586458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186458 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -143.262 Base-Backbone interact. energy: -1.321 local terms energy: -178.185484 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: -86.400 (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: 185 Temperature: 0.900000 Total energy: -958.170663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.170663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.770663 (E_RNA) where: Base-Base interactions energy: -591.818 where: short stacking energy: -271.230 Base-Backbone interact. energy: -1.124 local terms energy: -278.828626 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: -86.400 (S_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: 185 Temperature: 0.950000 Total energy: -935.822434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.822434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.422434 (E_RNA) where: Base-Base interactions energy: -559.958 where: short stacking energy: -274.873 Base-Backbone interact. energy: -0.157 local terms energy: -289.307122 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -85.816 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -837.571240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.571240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.971240 (E_RNA) where: Base-Base interactions energy: -503.838 where: short stacking energy: -236.013 Base-Backbone interact. energy: -0.533 local terms energy: -248.599542 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -84.600 (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: 185 Temperature: 1.050000 Total energy: -841.303692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.303692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903692 (E_RNA) where: Base-Base interactions energy: -497.597 where: short stacking energy: -236.719 Base-Backbone interact. energy: -0.386 local terms energy: -256.920312 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -776.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.491831 (E_RNA) where: Base-Base interactions energy: -459.628 where: short stacking energy: -215.862 Base-Backbone interact. energy: -0.741 local terms energy: -233.123260 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: -82.800 (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: 185 Temperature: 1.150000 Total energy: -777.099790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.099790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.499790 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -209.321 Base-Backbone interact. energy: -0.335 local terms energy: -240.361853 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: -84.600 (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: 185 Temperature: 1.200000 Total energy: -606.024242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.624242 (E_RNA) where: Base-Base interactions energy: -318.198 where: short stacking energy: -153.915 Base-Backbone interact. energy: -1.775 local terms energy: -199.651249 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: -86.400 (S_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: 185 Temperature: 1.250000 Total energy: -611.533379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.533379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133379 (E_RNA) where: Base-Base interactions energy: -323.563 where: short stacking energy: -140.890 Base-Backbone interact. energy: -1.143 local terms energy: -200.427161 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: -86.400 (S_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: 185 Temperature: 1.300000 Total energy: -599.360446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.760446 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -163.055 Base-Backbone interact. energy: 3.221 local terms energy: -188.640502 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: -84.600 (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: 185 Temperature: 1.350000 Total energy: -567.223993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623993 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -118.474 Base-Backbone interact. energy: 2.295 local terms energy: -194.671000 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -975.738679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.738679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.138679 (E_RNA) where: Base-Base interactions energy: -588.904 where: short stacking energy: -278.412 Base-Backbone interact. energy: -1.987 local terms energy: -300.247620 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -85.947 Dist. restrs. and SS energy: -84.600 (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: 186 Temperature: 0.950000 Total energy: -938.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.952192 (E_RNA) where: Base-Base interactions energy: -562.424 where: short stacking energy: -269.010 Base-Backbone interact. energy: -0.894 local terms energy: -288.633919 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -78.617 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -873.790385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.790385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.390385 (E_RNA) where: Base-Base interactions energy: -520.002 where: short stacking energy: -252.590 Base-Backbone interact. energy: 1.365 local terms energy: -268.753044 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -862.360559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.360559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.960559 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -248.049 Base-Backbone interact. energy: -0.029 local terms energy: -280.081582 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -826.598014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.598014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.998014 (E_RNA) where: Base-Base interactions energy: -473.719 where: short stacking energy: -233.083 Base-Backbone interact. energy: -1.982 local terms energy: -266.297267 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: -84.600 (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: 186 Temperature: 1.150000 Total energy: -717.232415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.232415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.832415 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -192.171 Base-Backbone interact. energy: -0.847 local terms energy: -213.302291 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -666.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748044 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.184 local terms energy: -200.973007 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -84.600 (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: 186 Temperature: 1.250000 Total energy: -626.204713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.204713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804713 (E_RNA) where: Base-Base interactions energy: -331.650 where: short stacking energy: -158.419 Base-Backbone interact. energy: -2.185 local terms energy: -205.970431 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -570.189283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789283 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -134.178 Base-Backbone interact. energy: -1.451 local terms energy: -172.704457 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: -86.400 (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: 186 Temperature: 1.350000 Total energy: -583.608194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208194 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -145.765 Base-Backbone interact. energy: -1.212 local terms energy: -171.406311 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -959.922202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.922202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.122202 (E_RNA) where: Base-Base interactions energy: -574.485 where: short stacking energy: -279.752 Base-Backbone interact. energy: 1.122 local terms energy: -303.759320 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: -82.800 (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: 187 Temperature: 0.950000 Total energy: -953.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.424642 (E_RNA) where: Base-Base interactions energy: -571.744 where: short stacking energy: -251.785 Base-Backbone interact. energy: -0.613 local terms energy: -295.068549 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -889.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.239531 (E_RNA) where: Base-Base interactions energy: -537.337 where: short stacking energy: -233.182 Base-Backbone interact. energy: -0.271 local terms energy: -265.631166 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -865.089003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.089003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.689003 (E_RNA) where: Base-Base interactions energy: -522.634 where: short stacking energy: -260.431 Base-Backbone interact. energy: 0.084 local terms energy: -256.138928 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -821.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.653182 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -219.710 Base-Backbone interact. energy: -0.534 local terms energy: -256.350845 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: -84.600 (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: 187 Temperature: 1.150000 Total energy: -740.252272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.252272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.852272 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -194.676 Base-Backbone interact. energy: -0.829 local terms energy: -240.885030 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -639.678520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.678520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078520 (E_RNA) where: Base-Base interactions energy: -354.588 where: short stacking energy: -163.373 Base-Backbone interact. energy: 0.285 local terms energy: -200.775258 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: -84.600 (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: 187 Temperature: 1.250000 Total energy: -601.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698430 (E_RNA) where: Base-Base interactions energy: -315.947 where: short stacking energy: -148.837 Base-Backbone interact. energy: 0.980 local terms energy: -201.731767 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: -84.600 (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: 187 Temperature: 1.300000 Total energy: -595.093380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.493380 (E_RNA) where: Base-Base interactions energy: -330.470 where: short stacking energy: -152.025 Base-Backbone interact. energy: -1.397 local terms energy: -178.626323 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: -84.600 (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: 187 Temperature: 1.350000 Total energy: -559.743593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.743593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743593 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -134.098 Base-Backbone interact. energy: -2.472 local terms energy: -180.780951 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: -81.000 (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: 188 Temperature: 0.900000 Total energy: -971.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.794857 (E_RNA) where: Base-Base interactions energy: -591.756 where: short stacking energy: -276.600 Base-Backbone interact. energy: -1.095 local terms energy: -293.943127 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -946.439855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.439855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.039855 (E_RNA) where: Base-Base interactions energy: -585.855 where: short stacking energy: -269.449 Base-Backbone interact. energy: -0.496 local terms energy: -273.688841 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -895.583137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.183137 (E_RNA) where: Base-Base interactions energy: -534.496 where: short stacking energy: -256.445 Base-Backbone interact. energy: -0.588 local terms energy: -274.099135 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: -86.400 (S_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: 188 Temperature: 1.050000 Total energy: -883.704026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.704026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.904026 (E_RNA) where: Base-Base interactions energy: -532.732 where: short stacking energy: -258.315 Base-Backbone interact. energy: -0.987 local terms energy: -267.184267 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -821.076033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.076033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.676033 (E_RNA) where: Base-Base interactions energy: -479.341 where: short stacking energy: -222.502 Base-Backbone interact. energy: -0.365 local terms energy: -254.969674 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -764.559394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.559394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.159394 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -208.769 Base-Backbone interact. energy: 0.609 local terms energy: -245.562896 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -646.217037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.217037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617037 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.315 local terms energy: -217.356048 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: -84.600 (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: 188 Temperature: 1.250000 Total energy: -635.881626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.881626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.481626 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.561 local terms energy: -190.504166 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: -86.400 (S_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: 188 Temperature: 1.300000 Total energy: -579.360175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.960175 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -141.960 Base-Backbone interact. energy: -1.090 local terms energy: -190.529882 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: -77.400 (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: 188 Temperature: 1.350000 Total energy: -564.866908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.466908 (E_RNA) where: Base-Base interactions energy: -312.807 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.386 local terms energy: -165.273764 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: -86.400 (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: 189 Temperature: 0.900000 Total energy: -969.847107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.847107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.447107 (E_RNA) where: Base-Base interactions energy: -590.230 where: short stacking energy: -283.512 Base-Backbone interact. energy: -1.191 local terms energy: -292.026741 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -942.511367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.511367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.111367 (E_RNA) where: Base-Base interactions energy: -562.721 where: short stacking energy: -261.488 Base-Backbone interact. energy: -1.119 local terms energy: -292.270971 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: -86.400 (S_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: 189 Temperature: 1.000000 Total energy: -878.427891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.427891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.027891 (E_RNA) where: Base-Base interactions energy: -506.742 where: short stacking energy: -256.696 Base-Backbone interact. energy: 0.110 local terms energy: -285.395810 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: -86.400 (S_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: 189 Temperature: 1.050000 Total energy: -881.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.883120 (E_RNA) where: Base-Base interactions energy: -527.819 where: short stacking energy: -251.755 Base-Backbone interact. energy: 0.655 local terms energy: -267.719044 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -803.042468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.042468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.642468 (E_RNA) where: Base-Base interactions energy: -452.297 where: short stacking energy: -218.536 Base-Backbone interact. energy: -0.744 local terms energy: -263.601489 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -788.982833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.982833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.382833 (E_RNA) where: Base-Base interactions energy: -465.953 where: short stacking energy: -224.277 Base-Backbone interact. energy: 2.490 local terms energy: -240.919865 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -84.600 (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: 189 Temperature: 1.200000 Total energy: -660.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192658 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -170.653 Base-Backbone interact. energy: -1.716 local terms energy: -201.143828 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: -84.600 (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: 189 Temperature: 1.250000 Total energy: -633.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671944 (E_RNA) where: Base-Base interactions energy: -332.511 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.477 local terms energy: -215.684366 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: -84.600 (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: 189 Temperature: 1.300000 Total energy: -573.204288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604288 (E_RNA) where: Base-Base interactions energy: -307.808 where: short stacking energy: -143.511 Base-Backbone interact. energy: 0.121 local terms energy: -180.917296 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: -84.600 (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: 189 Temperature: 1.350000 Total energy: -551.201977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.601977 (E_RNA) where: Base-Base interactions energy: -308.426 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.017 local terms energy: -158.192923 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -981.033007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.033007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.633007 (E_RNA) where: Base-Base interactions energy: -601.790 where: short stacking energy: -275.357 Base-Backbone interact. energy: 0.367 local terms energy: -293.210270 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -86.400 (S_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: 190 Temperature: 0.950000 Total energy: -951.716685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.716685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.716685 (E_RNA) where: Base-Base interactions energy: -565.953 where: short stacking energy: -266.315 Base-Backbone interact. energy: -1.827 local terms energy: -302.936078 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -85.509 Dist. restrs. and SS energy: -81.000 (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: 190 Temperature: 1.000000 Total energy: -874.295117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.295117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.695117 (E_RNA) where: Base-Base interactions energy: -524.294 where: short stacking energy: -268.028 Base-Backbone interact. energy: -0.717 local terms energy: -264.684176 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -84.600 (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: 190 Temperature: 1.050000 Total energy: -869.636662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.636662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.636662 (E_RNA) where: Base-Base interactions energy: -523.007 where: short stacking energy: -250.991 Base-Backbone interact. energy: -1.312 local terms energy: -264.317281 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: -81.000 (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: 190 Temperature: 1.100000 Total energy: -847.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.680289 (E_RNA) where: Base-Base interactions energy: -494.485 where: short stacking energy: -237.160 Base-Backbone interact. energy: -0.557 local terms energy: -267.637862 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -734.082495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.082495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.682495 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.045 local terms energy: -223.802138 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -691.331772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.331772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731772 (E_RNA) where: Base-Base interactions energy: -365.853 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.475 local terms energy: -240.403397 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: -84.600 (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: 190 Temperature: 1.250000 Total energy: -616.602738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.602738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802738 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -162.067 Base-Backbone interact. energy: 0.382 local terms energy: -194.846760 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: -82.800 (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: 190 Temperature: 1.300000 Total energy: -581.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293370 (E_RNA) where: Base-Base interactions energy: -309.577 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.297 local terms energy: -188.418752 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: -82.800 (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: 190 Temperature: 1.350000 Total energy: -562.783327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.383327 (E_RNA) where: Base-Base interactions energy: -288.646 where: short stacking energy: -122.624 Base-Backbone interact. energy: -1.223 local terms energy: -186.514711 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -997.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.442135 (E_RNA) where: Base-Base interactions energy: -619.125 where: short stacking energy: -293.714 Base-Backbone interact. energy: -2.142 local terms energy: -290.175043 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -83.115 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -937.615173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.615173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.015173 (E_RNA) where: Base-Base interactions energy: -572.460 where: short stacking energy: -279.242 Base-Backbone interact. energy: -0.094 local terms energy: -280.461870 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -862.443710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.443710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.043710 (E_RNA) where: Base-Base interactions energy: -513.852 where: short stacking energy: -253.035 Base-Backbone interact. energy: 0.220 local terms energy: -262.411842 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -872.336173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.336173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.736173 (E_RNA) where: Base-Base interactions energy: -514.784 where: short stacking energy: -247.568 Base-Backbone interact. energy: -0.785 local terms energy: -272.167024 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: -84.600 (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: 191 Temperature: 1.100000 Total energy: -827.317735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.317735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.917735 (E_RNA) where: Base-Base interactions energy: -479.840 where: short stacking energy: -243.406 Base-Backbone interact. energy: 0.688 local terms energy: -261.765095 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -771.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.612624 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.292 local terms energy: -236.337371 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: -84.600 (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: 191 Temperature: 1.200000 Total energy: -657.017625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.017625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617625 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -143.653 Base-Backbone interact. energy: -2.834 local terms energy: -215.569774 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -599.494833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.094833 (E_RNA) where: Base-Base interactions energy: -313.954 where: short stacking energy: -149.982 Base-Backbone interact. energy: -1.400 local terms energy: -197.740542 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: -86.400 (S_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: 191 Temperature: 1.300000 Total energy: -582.907170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307170 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -143.420 Base-Backbone interact. energy: 0.391 local terms energy: -173.426473 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: -84.600 (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: 191 Temperature: 1.350000 Total energy: -580.250478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450478 (E_RNA) where: Base-Base interactions energy: -313.922 where: short stacking energy: -141.394 Base-Backbone interact. energy: -1.367 local terms energy: -182.161845 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -975.232327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.232327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.832327 (E_RNA) where: Base-Base interactions energy: -587.040 where: short stacking energy: -268.424 Base-Backbone interact. energy: -1.833 local terms energy: -299.959919 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -86.400 (S_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: 192 Temperature: 0.950000 Total energy: -932.598937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.198937 (E_RNA) where: Base-Base interactions energy: -559.016 where: short stacking energy: -261.490 Base-Backbone interact. energy: 0.285 local terms energy: -287.467928 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -882.500242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.500242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.900242 (E_RNA) where: Base-Base interactions energy: -539.172 where: short stacking energy: -266.807 Base-Backbone interact. energy: -0.445 local terms energy: -258.282889 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: -84.600 (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: 192 Temperature: 1.050000 Total energy: -853.551926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.551926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.151926 (E_RNA) where: Base-Base interactions energy: -515.275 where: short stacking energy: -250.070 Base-Backbone interact. energy: -0.179 local terms energy: -251.697837 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -834.863053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.863053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.863053 (E_RNA) where: Base-Base interactions energy: -490.102 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.912 local terms energy: -262.848536 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -81.000 (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: 192 Temperature: 1.150000 Total energy: -792.009209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.009209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.609209 (E_RNA) where: Base-Base interactions energy: -474.477 where: short stacking energy: -199.431 Base-Backbone interact. energy: -0.950 local terms energy: -230.181863 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -640.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231889 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.947 local terms energy: -189.210042 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -624.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027414 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.388 local terms energy: -211.760512 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: -84.600 (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: 192 Temperature: 1.300000 Total energy: -577.770728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970728 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.456 local terms energy: -184.942105 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: -82.800 (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: 192 Temperature: 1.350000 Total energy: -570.645808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445808 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -142.858 Base-Backbone interact. energy: 0.057 local terms energy: -191.545081 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -993.222084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.222084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.822084 (E_RNA) where: Base-Base interactions energy: -620.153 where: short stacking energy: -268.978 Base-Backbone interact. energy: -1.014 local terms energy: -285.655224 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -80.117 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -956.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.879007 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -276.195 Base-Backbone interact. energy: -0.241 local terms energy: -299.365329 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: -84.600 (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: 193 Temperature: 1.000000 Total energy: -907.142094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.142094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.742094 (E_RNA) where: Base-Base interactions energy: -540.401 where: short stacking energy: -263.623 Base-Backbone interact. energy: -0.357 local terms energy: -279.984353 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -861.433305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.433305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.033305 (E_RNA) where: Base-Base interactions energy: -513.732 where: short stacking energy: -248.763 Base-Backbone interact. energy: -0.613 local terms energy: -260.688583 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: -86.400 (S_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: 193 Temperature: 1.100000 Total energy: -783.336988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.936988 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -210.316 Base-Backbone interact. energy: -0.085 local terms energy: -249.598567 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -807.020007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.020007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.620007 (E_RNA) where: Base-Base interactions energy: -482.633 where: short stacking energy: -210.779 Base-Backbone interact. energy: 0.501 local terms energy: -238.487614 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -620.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.861437 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -132.148 Base-Backbone interact. energy: 1.886 local terms energy: -192.923211 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -595.794542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594542 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.657 local terms energy: -180.215774 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -618.667590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.667590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867590 (E_RNA) where: Base-Base interactions energy: -334.459 where: short stacking energy: -150.158 Base-Backbone interact. energy: 3.517 local terms energy: -204.925062 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: -82.800 (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: 193 Temperature: 1.350000 Total energy: -555.752925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.752925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352925 (E_RNA) where: Base-Base interactions energy: -298.933 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.282 local terms energy: -170.138234 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -986.995815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.995815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.395815 (E_RNA) where: Base-Base interactions energy: -614.340 where: short stacking energy: -275.240 Base-Backbone interact. energy: -2.905 local terms energy: -285.151026 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 0.950000 Total energy: -941.155148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.155148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.755148 (E_RNA) where: Base-Base interactions energy: -573.361 where: short stacking energy: -267.799 Base-Backbone interact. energy: 1.320 local terms energy: -282.713687 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -904.148738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.148738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.548738 (E_RNA) where: Base-Base interactions energy: -531.621 where: short stacking energy: -256.262 Base-Backbone interact. energy: 0.045 local terms energy: -287.972836 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 1.050000 Total energy: -878.499357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.499357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.099357 (E_RNA) where: Base-Base interactions energy: -525.993 where: short stacking energy: -253.302 Base-Backbone interact. energy: -1.343 local terms energy: -264.763102 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -825.646609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.646609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.046609 (E_RNA) where: Base-Base interactions energy: -491.213 where: short stacking energy: -222.589 Base-Backbone interact. energy: -0.309 local terms energy: -249.524306 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 1.150000 Total energy: -761.677651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.677651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.277651 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -211.534 Base-Backbone interact. energy: -1.210 local terms energy: -234.435556 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -650.804846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.804846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204846 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -171.397 Base-Backbone interact. energy: 0.397 local terms energy: -213.240598 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 1.250000 Total energy: -620.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.481732 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -163.715 Base-Backbone interact. energy: 0.400 local terms energy: -191.886198 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 1.300000 Total energy: -577.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962196 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -130.622 Base-Backbone interact. energy: 1.559 local terms energy: -205.462321 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: -84.600 (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: 194 Temperature: 1.350000 Total energy: -602.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419502 (E_RNA) where: Base-Base interactions energy: -355.460 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.518 local terms energy: -161.441746 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -982.200855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.200855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.800855 (E_RNA) where: Base-Base interactions energy: -608.471 where: short stacking energy: -276.455 Base-Backbone interact. energy: -2.641 local terms energy: -284.688523 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -930.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.134193 (E_RNA) where: Base-Base interactions energy: -559.091 where: short stacking energy: -248.977 Base-Backbone interact. energy: -1.131 local terms energy: -283.912778 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: -86.400 (S_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: 195 Temperature: 1.000000 Total energy: -910.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294228 (E_RNA) where: Base-Base interactions energy: -548.408 where: short stacking energy: -259.722 Base-Backbone interact. energy: -1.199 local terms energy: -274.686615 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -849.469074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.469074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.869074 (E_RNA) where: Base-Base interactions energy: -482.123 where: short stacking energy: -236.242 Base-Backbone interact. energy: 1.124 local terms energy: -283.870062 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -804.955633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.955633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.355633 (E_RNA) where: Base-Base interactions energy: -496.570 where: short stacking energy: -221.537 Base-Backbone interact. energy: 1.338 local terms energy: -225.123505 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: -84.600 (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: 195 Temperature: 1.150000 Total energy: -733.050350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.050350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.650350 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.204 local terms energy: -217.266542 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -667.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204688 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -179.257 Base-Backbone interact. energy: -1.277 local terms energy: -215.195991 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: -82.800 (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: 195 Temperature: 1.250000 Total energy: -628.098316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.098316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498316 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -153.346 Base-Backbone interact. energy: 0.511 local terms energy: -215.721707 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -84.600 (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: 195 Temperature: 1.300000 Total energy: -587.734325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.734325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134325 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -144.208 Base-Backbone interact. energy: 3.253 local terms energy: -199.346952 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: -84.600 (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: 195 Temperature: 1.350000 Total energy: -611.736177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136177 (E_RNA) where: Base-Base interactions energy: -345.299 where: short stacking energy: -145.018 Base-Backbone interact. energy: -1.991 local terms energy: -179.846491 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -971.805249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.805249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.405249 (E_RNA) where: Base-Base interactions energy: -602.521 where: short stacking energy: -258.590 Base-Backbone interact. energy: 0.211 local terms energy: -283.094934 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -923.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.139344 (E_RNA) where: Base-Base interactions energy: -563.780 where: short stacking energy: -250.507 Base-Backbone interact. energy: 1.455 local terms energy: -274.814609 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: -86.400 (S_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: 196 Temperature: 1.000000 Total energy: -930.219421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.219421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.619421 (E_RNA) where: Base-Base interactions energy: -570.652 where: short stacking energy: -249.577 Base-Backbone interact. energy: -0.338 local terms energy: -274.628972 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: -84.600 (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: 196 Temperature: 1.050000 Total energy: -851.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.139573 (E_RNA) where: Base-Base interactions energy: -483.205 where: short stacking energy: -226.885 Base-Backbone interact. energy: -1.085 local terms energy: -280.850126 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -813.648461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.648461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.248461 (E_RNA) where: Base-Base interactions energy: -488.840 where: short stacking energy: -220.401 Base-Backbone interact. energy: 2.640 local terms energy: -241.049172 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -763.350742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.350742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.750742 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -197.498 Base-Backbone interact. energy: -2.014 local terms energy: -233.936713 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: -84.600 (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: 196 Temperature: 1.200000 Total energy: -651.193552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.193552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793552 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.564 local terms energy: -219.525117 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: -86.400 (S_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: 196 Temperature: 1.250000 Total energy: -621.909675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.909675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.109675 (E_RNA) where: Base-Base interactions energy: -338.243 where: short stacking energy: -142.649 Base-Backbone interact. energy: 0.082 local terms energy: -200.948069 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: -82.800 (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: 196 Temperature: 1.300000 Total energy: -625.481340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.481340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681340 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.916 local terms energy: -199.028428 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -560.197153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197153 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.974 local terms energy: -195.358022 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -973.500987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.500987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.500987 (E_RNA) where: Base-Base interactions energy: -581.818 where: short stacking energy: -275.280 Base-Backbone interact. energy: -2.430 local terms energy: -308.253647 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -956.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.754708 (E_RNA) where: Base-Base interactions energy: -595.964 where: short stacking energy: -271.800 Base-Backbone interact. energy: -0.337 local terms energy: -275.453617 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -84.600 (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: 197 Temperature: 1.000000 Total energy: -919.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.625135 (E_RNA) where: Base-Base interactions energy: -556.464 where: short stacking energy: -253.720 Base-Backbone interact. energy: -0.516 local terms energy: -275.644728 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -829.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.963679 (E_RNA) where: Base-Base interactions energy: -500.868 where: short stacking energy: -224.383 Base-Backbone interact. energy: 3.173 local terms energy: -249.269081 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -812.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.836031 (E_RNA) where: Base-Base interactions energy: -493.675 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.739 local terms energy: -233.421603 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: -84.600 (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: 197 Temperature: 1.150000 Total energy: -742.205637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.205637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.805637 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -204.650 Base-Backbone interact. energy: -0.382 local terms energy: -230.756955 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -632.687091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687091 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -161.412 Base-Backbone interact. energy: 0.559 local terms energy: -202.740351 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: -81.000 (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: 197 Temperature: 1.250000 Total energy: -649.484348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.484348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684348 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -162.698 Base-Backbone interact. energy: -1.305 local terms energy: -202.180162 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: -82.800 (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: 197 Temperature: 1.300000 Total energy: -599.195019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795019 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.392 local terms energy: -197.110569 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: -86.400 (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: 197 Temperature: 1.350000 Total energy: -580.015961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415961 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.366 local terms energy: -172.130574 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: -84.600 (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: 198 Temperature: 0.900000 Total energy: -980.546742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.546742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.146742 (E_RNA) where: Base-Base interactions energy: -594.892 where: short stacking energy: -295.273 Base-Backbone interact. energy: -0.146 local terms energy: -299.109415 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -958.468025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.468025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.868025 (E_RNA) where: Base-Base interactions energy: -587.447 where: short stacking energy: -264.097 Base-Backbone interact. energy: -0.521 local terms energy: -285.900626 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: -84.600 (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: 198 Temperature: 1.000000 Total energy: -904.984777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.584777 (E_RNA) where: Base-Base interactions energy: -539.209 where: short stacking energy: -252.054 Base-Backbone interact. energy: -1.499 local terms energy: -277.876654 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: -86.400 (S_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: 198 Temperature: 1.050000 Total energy: -845.026921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.026921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.626921 (E_RNA) where: Base-Base interactions energy: -505.145 where: short stacking energy: -249.414 Base-Backbone interact. energy: -0.564 local terms energy: -252.918066 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: -86.400 (S_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: 198 Temperature: 1.100000 Total energy: -773.041525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.041525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.441525 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -216.887 Base-Backbone interact. energy: -0.703 local terms energy: -260.581101 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: -84.600 (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: 198 Temperature: 1.150000 Total energy: -807.645037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.645037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.845037 (E_RNA) where: Base-Base interactions energy: -478.420 where: short stacking energy: -218.927 Base-Backbone interact. energy: -0.063 local terms energy: -246.361321 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: -82.800 (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: 198 Temperature: 1.200000 Total energy: -655.523203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.523203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123203 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -142.233 Base-Backbone interact. energy: 2.220 local terms energy: -209.112363 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -617.630600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030600 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.836 local terms energy: -189.270726 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: -84.600 (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: 198 Temperature: 1.300000 Total energy: -622.783424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183424 (E_RNA) where: Base-Base interactions energy: -338.823 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.131 local terms energy: -199.229692 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -84.600 (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: 198 Temperature: 1.350000 Total energy: -587.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516692 (E_RNA) where: Base-Base interactions energy: -297.483 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.173 local terms energy: -208.207004 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: -82.800 (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: 199 Temperature: 0.900000 Total energy: -970.342496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.342496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.942496 (E_RNA) where: Base-Base interactions energy: -587.041 where: short stacking energy: -276.697 Base-Backbone interact. energy: -0.798 local terms energy: -296.102874 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -910.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.008800 (E_RNA) where: Base-Base interactions energy: -543.263 where: short stacking energy: -252.285 Base-Backbone interact. energy: -1.718 local terms energy: -279.027856 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -923.152170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.152170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.552170 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -267.033 Base-Backbone interact. energy: -1.085 local terms energy: -292.963919 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: -84.600 (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: 199 Temperature: 1.050000 Total energy: -856.284857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.884857 (E_RNA) where: Base-Base interactions energy: -502.278 where: short stacking energy: -223.313 Base-Backbone interact. energy: -0.279 local terms energy: -267.328291 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -800.206922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.206922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.606922 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.061 local terms energy: -257.072904 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: -84.600 (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: 199 Temperature: 1.150000 Total energy: -802.632750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.632750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.832750 (E_RNA) where: Base-Base interactions energy: -462.989 where: short stacking energy: -226.875 Base-Backbone interact. energy: -0.763 local terms energy: -256.080572 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: -82.800 (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: 199 Temperature: 1.200000 Total energy: -684.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732857 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -170.642 Base-Backbone interact. energy: -1.963 local terms energy: -200.177431 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: -84.600 (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: 199 Temperature: 1.250000 Total energy: -655.836412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.836412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236412 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.161 local terms energy: -200.386007 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: -84.600 (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: 199 Temperature: 1.300000 Total energy: -636.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638125 (E_RNA) where: Base-Base interactions energy: -337.825 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.698 local terms energy: -215.114969 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -82.800 (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: 199 Temperature: 1.350000 Total energy: -577.812651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212651 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -135.875 Base-Backbone interact. energy: 0.118 local terms energy: -200.646255 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: -84.600 (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: 200 Temperature: 0.900000 Total energy: -969.654467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.654467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.254467 (E_RNA) where: Base-Base interactions energy: -579.061 where: short stacking energy: -283.290 Base-Backbone interact. energy: 0.481 local terms energy: -304.674326 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -81.506 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -939.463469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.463469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.063469 (E_RNA) where: Base-Base interactions energy: -565.574 where: short stacking energy: -275.387 Base-Backbone interact. energy: 0.012 local terms energy: -287.501676 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -913.027779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.027779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.627779 (E_RNA) where: Base-Base interactions energy: -547.288 where: short stacking energy: -261.791 Base-Backbone interact. energy: -0.255 local terms energy: -279.084454 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -862.141405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.141405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.541405 (E_RNA) where: Base-Base interactions energy: -508.891 where: short stacking energy: -249.223 Base-Backbone interact. energy: -0.208 local terms energy: -268.442175 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -84.600 (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: 200 Temperature: 1.100000 Total energy: -826.630899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.630899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.030899 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -219.064 Base-Backbone interact. energy: -0.573 local terms energy: -251.906815 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: -84.600 (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: 200 Temperature: 1.150000 Total energy: -799.389622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.789622 (E_RNA) where: Base-Base interactions energy: -467.088 where: short stacking energy: -221.769 Base-Backbone interact. energy: -1.340 local terms energy: -246.360935 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: -84.600 (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: 200 Temperature: 1.200000 Total energy: -652.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371586 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.622 local terms energy: -188.499565 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -657.373015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.373015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773015 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.891 local terms energy: -210.957469 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: -84.600 (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: 200 Temperature: 1.300000 Total energy: -607.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.012907 (E_RNA) where: Base-Base interactions energy: -327.683 where: short stacking energy: -145.753 Base-Backbone interact. energy: 0.255 local terms energy: -193.585070 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: -86.400 (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: 200 Temperature: 1.350000 Total energy: -584.757829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.357829 (E_RNA) where: Base-Base interactions energy: -313.204 where: short stacking energy: -151.213 Base-Backbone interact. energy: 0.354 local terms energy: -185.507810 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: -86.400 (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: 201 Temperature: 0.900000 Total energy: -943.248635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.448635 (E_RNA) where: Base-Base interactions energy: -576.556 where: short stacking energy: -261.980 Base-Backbone interact. energy: -0.611 local terms energy: -283.282188 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: -82.800 (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: 201 Temperature: 0.950000 Total energy: -927.940695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.940695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.540695 (E_RNA) where: Base-Base interactions energy: -565.363 where: short stacking energy: -266.090 Base-Backbone interact. energy: -0.657 local terms energy: -275.519962 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -76.800 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -923.473402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.473402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.073402 (E_RNA) where: Base-Base interactions energy: -570.714 where: short stacking energy: -257.870 Base-Backbone interact. energy: -1.244 local terms energy: -265.115501 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: -86.400 (S_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: 201 Temperature: 1.050000 Total energy: -867.554994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.554994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.954994 (E_RNA) where: Base-Base interactions energy: -519.471 where: short stacking energy: -234.800 Base-Backbone interact. energy: -0.041 local terms energy: -263.443519 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: -84.600 (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: 201 Temperature: 1.100000 Total energy: -813.183862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.183862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.583862 (E_RNA) where: Base-Base interactions energy: -467.507 where: short stacking energy: -236.612 Base-Backbone interact. energy: 1.119 local terms energy: -262.195670 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: -84.600 (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: 201 Temperature: 1.150000 Total energy: -762.902750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.902750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.302750 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -215.652 Base-Backbone interact. energy: -0.468 local terms energy: -238.840408 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: -84.600 (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: 201 Temperature: 1.200000 Total energy: -712.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159905 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -181.736 Base-Backbone interact. energy: -0.499 local terms energy: -221.729165 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: -84.600 (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: 201 Temperature: 1.250000 Total energy: -616.375885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.375885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775885 (E_RNA) where: Base-Base interactions energy: -350.744 where: short stacking energy: -141.335 Base-Backbone interact. energy: 1.851 local terms energy: -182.882372 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: -84.600 (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: 201 Temperature: 1.300000 Total energy: -581.618740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218740 (E_RNA) where: Base-Base interactions energy: -304.952 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.819 local terms energy: -191.085693 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: -86.400 (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: 201 Temperature: 1.350000 Total energy: -570.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647679 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -130.968 Base-Backbone interact. energy: 0.781 local terms energy: -195.470536 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: -86.400 (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: 202 Temperature: 0.900000 Total energy: -955.868881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.468881 (E_RNA) where: Base-Base interactions energy: -583.388 where: short stacking energy: -265.637 Base-Backbone interact. energy: 0.206 local terms energy: -286.286889 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -911.855983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.855983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.455983 (E_RNA) where: Base-Base interactions energy: -550.885 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.514 local terms energy: -274.056433 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -918.142735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.142735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.542735 (E_RNA) where: Base-Base interactions energy: -577.060 where: short stacking energy: -243.910 Base-Backbone interact. energy: -1.561 local terms energy: -254.921207 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -84.600 (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: 202 Temperature: 1.050000 Total energy: -861.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.430734 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -238.709 Base-Backbone interact. energy: -0.722 local terms energy: -261.796035 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: -84.600 (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: 202 Temperature: 1.100000 Total energy: -813.753554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.753554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.153554 (E_RNA) where: Base-Base interactions energy: -478.499 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.276 local terms energy: -250.378316 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: -84.600 (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: 202 Temperature: 1.150000 Total energy: -713.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.017040 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.632 local terms energy: -230.609329 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: -86.400 (S_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: 202 Temperature: 1.200000 Total energy: -644.144335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.144335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544335 (E_RNA) where: Base-Base interactions energy: -332.169 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.881 local terms energy: -226.494549 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: -84.600 (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: 202 Temperature: 1.250000 Total energy: -649.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832804 (E_RNA) where: Base-Base interactions energy: -363.040 where: short stacking energy: -153.517 Base-Backbone interact. energy: 1.168 local terms energy: -200.960232 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: -86.400 (S_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: 202 Temperature: 1.300000 Total energy: -595.384713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.784713 (E_RNA) where: Base-Base interactions energy: -311.179 where: short stacking energy: -153.812 Base-Backbone interact. energy: -1.362 local terms energy: -198.243672 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: -84.600 (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: 202 Temperature: 1.350000 Total energy: -585.083599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883599 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -148.418 Base-Backbone interact. energy: 1.273 local terms energy: -200.569091 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: -79.200 (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: 203 Temperature: 0.900000 Total energy: -954.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.366758 (E_RNA) where: Base-Base interactions energy: -576.789 where: short stacking energy: -271.998 Base-Backbone interact. energy: 0.406 local terms energy: -294.983933 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -899.292485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.292485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.892485 (E_RNA) where: Base-Base interactions energy: -540.845 where: short stacking energy: -241.417 Base-Backbone interact. energy: -0.914 local terms energy: -271.133849 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -891.459551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.459551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.059551 (E_RNA) where: Base-Base interactions energy: -531.701 where: short stacking energy: -249.475 Base-Backbone interact. energy: -0.783 local terms energy: -272.575239 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: -86.400 (S_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: 203 Temperature: 1.050000 Total energy: -872.678440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.678440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.078440 (E_RNA) where: Base-Base interactions energy: -526.448 where: short stacking energy: -240.633 Base-Backbone interact. energy: 0.258 local terms energy: -261.888221 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -84.600 (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: 203 Temperature: 1.100000 Total energy: -818.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.594559 (E_RNA) where: Base-Base interactions energy: -491.383 where: short stacking energy: -238.423 Base-Backbone interact. energy: -0.351 local terms energy: -241.860225 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: -84.600 (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: 203 Temperature: 1.150000 Total energy: -750.358057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.358057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.958057 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -207.896 Base-Backbone interact. energy: 1.523 local terms energy: -225.173891 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: -86.400 (S_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: 203 Temperature: 1.200000 Total energy: -660.599420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.599420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799420 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -165.186 Base-Backbone interact. energy: 0.628 local terms energy: -217.843310 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -82.800 (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: 203 Temperature: 1.250000 Total energy: -594.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606670 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -142.629 Base-Backbone interact. energy: 1.953 local terms energy: -195.780766 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -637.559980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.559980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159980 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -162.615 Base-Backbone interact. energy: -3.253 local terms energy: -185.104555 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: -86.400 (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: 203 Temperature: 1.350000 Total energy: -584.860019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.260019 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -159.566 Base-Backbone interact. energy: 1.323 local terms energy: -181.184513 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: -84.600 (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: 204 Temperature: 0.900000 Total energy: -952.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.425101 (E_RNA) where: Base-Base interactions energy: -581.515 where: short stacking energy: -273.379 Base-Backbone interact. energy: -0.393 local terms energy: -284.517198 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -86.400 (S_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: 204 Temperature: 0.950000 Total energy: -906.916480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.916480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.116480 (E_RNA) where: Base-Base interactions energy: -543.238 where: short stacking energy: -261.286 Base-Backbone interact. energy: -2.066 local terms energy: -278.812324 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: -82.800 (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: 204 Temperature: 1.000000 Total energy: -889.703771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.703771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.103771 (E_RNA) where: Base-Base interactions energy: -531.485 where: short stacking energy: -247.922 Base-Backbone interact. energy: 0.392 local terms energy: -274.011629 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: -84.600 (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: 204 Temperature: 1.050000 Total energy: -849.352929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.352929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.952929 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -230.805 Base-Backbone interact. energy: -0.465 local terms energy: -262.581232 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -816.540236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.540236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.740236 (E_RNA) where: Base-Base interactions energy: -486.861 where: short stacking energy: -231.854 Base-Backbone interact. energy: -1.151 local terms energy: -245.728265 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: -82.800 (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: 204 Temperature: 1.150000 Total energy: -780.781942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.781942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.181942 (E_RNA) where: Base-Base interactions energy: -461.903 where: short stacking energy: -205.415 Base-Backbone interact. energy: 0.450 local terms energy: -234.729261 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: -84.600 (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: 204 Temperature: 1.200000 Total energy: -613.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.115109 (E_RNA) where: Base-Base interactions energy: -328.463 where: short stacking energy: -154.057 Base-Backbone interact. energy: 2.449 local terms energy: -203.100883 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: -84.600 (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: 204 Temperature: 1.250000 Total energy: -615.501902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.501902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.901902 (E_RNA) where: Base-Base interactions energy: -329.188 where: short stacking energy: -150.589 Base-Backbone interact. energy: -1.350 local terms energy: -200.363304 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: -84.600 (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: 204 Temperature: 1.300000 Total energy: -601.013143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213143 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.485 local terms energy: -194.647106 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: -82.800 (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: 204 Temperature: 1.350000 Total energy: -574.653677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.253677 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.350 local terms energy: -192.189398 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: -86.400 (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: 205 Temperature: 0.900000 Total energy: -962.269301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.269301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.869301 (E_RNA) where: Base-Base interactions energy: -584.578 where: short stacking energy: -277.691 Base-Backbone interact. energy: -0.075 local terms energy: -291.217006 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -934.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.422394 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -279.422 Base-Backbone interact. energy: -0.579 local terms energy: -290.372734 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -83.512 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -876.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.090997 (E_RNA) where: Base-Base interactions energy: -526.200 where: short stacking energy: -240.298 Base-Backbone interact. energy: 0.438 local terms energy: -264.329982 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -875.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.226736 (E_RNA) where: Base-Base interactions energy: -517.817 where: short stacking energy: -240.017 Base-Backbone interact. energy: 0.880 local terms energy: -272.289562 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -778.910556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.910556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.110556 (E_RNA) where: Base-Base interactions energy: -444.540 where: short stacking energy: -221.366 Base-Backbone interact. energy: -1.982 local terms energy: -249.588646 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: -82.800 (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: 205 Temperature: 1.150000 Total energy: -780.182042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.182042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.782042 (E_RNA) where: Base-Base interactions energy: -457.591 where: short stacking energy: -216.654 Base-Backbone interact. energy: -1.170 local terms energy: -235.021495 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -656.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403299 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -173.686 Base-Backbone interact. energy: -1.015 local terms energy: -193.289973 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -635.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845763 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.165 local terms energy: -200.362473 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -619.273863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.273863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873863 (E_RNA) where: Base-Base interactions energy: -346.895 where: short stacking energy: -140.028 Base-Backbone interact. energy: -2.206 local terms energy: -183.773675 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: -86.400 (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: 205 Temperature: 1.350000 Total energy: -547.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.588842 (E_RNA) where: Base-Base interactions energy: -298.245 where: short stacking energy: -135.405 Base-Backbone interact. energy: 2.718 local terms energy: -167.062015 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: -84.600 (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: 206 Temperature: 0.900000 Total energy: -974.096747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.096747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.696747 (E_RNA) where: Base-Base interactions energy: -586.444 where: short stacking energy: -281.665 Base-Backbone interact. energy: -0.109 local terms energy: -301.143105 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -909.745831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.745831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.145831 (E_RNA) where: Base-Base interactions energy: -554.770 where: short stacking energy: -267.191 Base-Backbone interact. energy: 1.142 local terms energy: -271.518439 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -889.316027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.316027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.516027 (E_RNA) where: Base-Base interactions energy: -554.428 where: short stacking energy: -246.625 Base-Backbone interact. energy: 0.541 local terms energy: -252.628983 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -843.125563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.125563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.525563 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -240.891 Base-Backbone interact. energy: -0.491 local terms energy: -248.269349 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: -84.600 (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: 206 Temperature: 1.100000 Total energy: -786.888982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.888982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.488982 (E_RNA) where: Base-Base interactions energy: -462.136 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.328 local terms energy: -238.025211 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -726.352968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.352968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.752968 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -192.716 Base-Backbone interact. energy: -0.284 local terms energy: -232.181505 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -84.600 (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: 206 Temperature: 1.200000 Total energy: -631.979264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.979264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579264 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.997 local terms energy: -199.646335 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -610.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184384 (E_RNA) where: Base-Base interactions energy: -334.876 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.098 local terms energy: -191.210954 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: -84.600 (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: 206 Temperature: 1.300000 Total energy: -594.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103868 (E_RNA) where: Base-Base interactions energy: -310.305 where: short stacking energy: -146.621 Base-Backbone interact. energy: 0.533 local terms energy: -202.332228 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: -82.800 (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: 206 Temperature: 1.350000 Total energy: -544.418517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.418517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.218517 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -131.771 Base-Backbone interact. energy: 0.527 local terms energy: -174.674296 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: -79.200 (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: 207 Temperature: 0.900000 Total energy: -965.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.729604 (E_RNA) where: Base-Base interactions energy: -577.019 where: short stacking energy: -256.084 Base-Backbone interact. energy: -0.313 local terms energy: -301.396734 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: -86.400 (S_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: 207 Temperature: 0.950000 Total energy: -911.239021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.239021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.839021 (E_RNA) where: Base-Base interactions energy: -561.293 where: short stacking energy: -258.476 Base-Backbone interact. energy: 0.012 local terms energy: -263.557254 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -902.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.760880 (E_RNA) where: Base-Base interactions energy: -545.621 where: short stacking energy: -267.419 Base-Backbone interact. energy: -0.648 local terms energy: -269.491647 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: -86.400 (S_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: 207 Temperature: 1.050000 Total energy: -861.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.030951 (E_RNA) where: Base-Base interactions energy: -510.412 where: short stacking energy: -236.393 Base-Backbone interact. energy: -0.299 local terms energy: -268.320288 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -800.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.966952 (E_RNA) where: Base-Base interactions energy: -457.842 where: short stacking energy: -194.798 Base-Backbone interact. energy: 1.832 local terms energy: -257.956599 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -697.374569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.374569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.374569 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -189.571 Base-Backbone interact. energy: -0.532 local terms energy: -213.923350 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -81.000 (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: 207 Temperature: 1.200000 Total energy: -641.967120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.967120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567120 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.666 local terms energy: -199.323926 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -628.339181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.339181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.939181 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -147.544 Base-Backbone interact. energy: 1.423 local terms energy: -199.329979 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -594.149085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.549085 (E_RNA) where: Base-Base interactions energy: -311.784 where: short stacking energy: -150.454 Base-Backbone interact. energy: -1.105 local terms energy: -196.659901 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: -84.600 (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: 207 Temperature: 1.350000 Total energy: -543.308424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.708424 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.517 local terms energy: -196.634791 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: -84.600 (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: 208 Temperature: 0.900000 Total energy: -950.161111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.161111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.761111 (E_RNA) where: Base-Base interactions energy: -571.511 where: short stacking energy: -257.594 Base-Backbone interact. energy: -0.243 local terms energy: -292.007044 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: -86.400 (S_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: 208 Temperature: 0.950000 Total energy: -924.591332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.591332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.191332 (E_RNA) where: Base-Base interactions energy: -560.999 where: short stacking energy: -259.475 Base-Backbone interact. energy: -0.903 local terms energy: -276.290297 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -78.032 Dist. restrs. and SS energy: -86.400 (S_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: 208 Temperature: 1.000000 Total energy: -898.368281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.368281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.968281 (E_RNA) where: Base-Base interactions energy: -553.856 where: short stacking energy: -235.227 Base-Backbone interact. energy: -1.857 local terms energy: -256.255525 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -861.362580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.362580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.962580 (E_RNA) where: Base-Base interactions energy: -540.416 where: short stacking energy: -244.156 Base-Backbone interact. energy: -0.660 local terms energy: -233.886273 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -794.988794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.988794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.988794 (E_RNA) where: Base-Base interactions energy: -460.139 where: short stacking energy: -212.207 Base-Backbone interact. energy: 2.968 local terms energy: -256.818018 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -81.000 (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: 208 Temperature: 1.150000 Total energy: -679.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496862 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -201.897 Base-Backbone interact. energy: 1.537 local terms energy: -226.594167 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: -86.400 (S_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: 208 Temperature: 1.200000 Total energy: -643.735615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335615 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -145.392 Base-Backbone interact. energy: 0.205 local terms energy: -196.826563 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: -86.400 (S_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: 208 Temperature: 1.250000 Total energy: -639.734563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.734563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334563 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -152.965 Base-Backbone interact. energy: 1.538 local terms energy: -211.363509 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -591.007791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607791 (E_RNA) where: Base-Base interactions energy: -348.684 where: short stacking energy: -154.184 Base-Backbone interact. energy: -1.123 local terms energy: -154.800621 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: -86.400 (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: 208 Temperature: 1.350000 Total energy: -564.919225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.519225 (E_RNA) where: Base-Base interactions energy: -293.768 where: short stacking energy: -135.165 Base-Backbone interact. energy: -1.150 local terms energy: -183.601380 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: -86.400 (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: 209 Temperature: 0.900000 Total energy: -958.894032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.894032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.494032 (E_RNA) where: Base-Base interactions energy: -575.683 where: short stacking energy: -272.917 Base-Backbone interact. energy: -0.489 local terms energy: -296.322209 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: -86.400 (S_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: 209 Temperature: 0.950000 Total energy: -917.521242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.521242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.121242 (E_RNA) where: Base-Base interactions energy: -552.968 where: short stacking energy: -263.656 Base-Backbone interact. energy: -1.541 local terms energy: -276.612325 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: -86.400 (S_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: 209 Temperature: 1.000000 Total energy: -899.715545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.715545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.315545 (E_RNA) where: Base-Base interactions energy: -539.256 where: short stacking energy: -241.453 Base-Backbone interact. energy: -0.479 local terms energy: -273.580410 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -871.574706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.974706 (E_RNA) where: Base-Base interactions energy: -518.277 where: short stacking energy: -225.663 Base-Backbone interact. energy: 0.768 local terms energy: -269.465577 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -84.600 (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: 209 Temperature: 1.100000 Total energy: -797.494238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.094238 (E_RNA) where: Base-Base interactions energy: -459.968 where: short stacking energy: -214.930 Base-Backbone interact. energy: -0.598 local terms energy: -250.527592 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: -86.400 (S_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: -687.376354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.376354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776354 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -180.118 Base-Backbone interact. energy: 0.467 local terms energy: -223.897501 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -84.600 (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: 209 Temperature: 1.200000 Total energy: -636.164538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.164538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364538 (E_RNA) where: Base-Base interactions energy: -350.293 where: short stacking energy: -147.550 Base-Backbone interact. energy: 0.630 local terms energy: -203.702026 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: -82.800 (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: 209 Temperature: 1.250000 Total energy: -685.420919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.420919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020919 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -172.350 Base-Backbone interact. energy: 1.559 local terms energy: -206.053285 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: -86.400 (S_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: 209 Temperature: 1.300000 Total energy: -587.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491239 (E_RNA) where: Base-Base interactions energy: -314.435 where: short stacking energy: -135.778 Base-Backbone interact. energy: -1.040 local terms energy: -187.016623 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: -84.600 (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: 209 Temperature: 1.350000 Total energy: -563.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683848 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.213 local terms energy: -168.986638 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: -84.600 (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: 210 Temperature: 0.900000 Total energy: -964.275859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.275859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.875859 (E_RNA) where: Base-Base interactions energy: -577.702 where: short stacking energy: -274.936 Base-Backbone interact. energy: 0.727 local terms energy: -300.901008 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -82.178 Dist. restrs. and SS energy: -86.400 (S_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: 210 Temperature: 0.950000 Total energy: -955.448041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.448041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.048041 (E_RNA) where: Base-Base interactions energy: -574.830 where: short stacking energy: -274.365 Base-Backbone interact. energy: 2.609 local terms energy: -296.827399 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -884.633465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.633465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.233465 (E_RNA) where: Base-Base interactions energy: -531.674 where: short stacking energy: -248.802 Base-Backbone interact. energy: -0.392 local terms energy: -266.166685 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: -86.400 (S_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: 210 Temperature: 1.050000 Total energy: -853.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.531482 (E_RNA) where: Base-Base interactions energy: -520.611 where: short stacking energy: -242.903 Base-Backbone interact. energy: -0.490 local terms energy: -246.430549 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -793.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.740803 (E_RNA) where: Base-Base interactions energy: -467.514 where: short stacking energy: -212.952 Base-Backbone interact. energy: -0.710 local terms energy: -244.516444 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: -81.000 (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: 210 Temperature: 1.150000 Total energy: -737.996009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.196009 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.615 local terms energy: -225.437061 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -82.800 (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: 210 Temperature: 1.200000 Total energy: -642.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890291 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.335 local terms energy: -206.016716 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: -82.800 (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: 210 Temperature: 1.250000 Total energy: -637.209524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.209524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609524 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -187.521 Base-Backbone interact. energy: -0.738 local terms energy: -196.573375 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: -84.600 (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: 210 Temperature: 1.300000 Total energy: -588.356640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956640 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -140.291 Base-Backbone interact. energy: 0.108 local terms energy: -190.299613 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: -86.400 (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: 210 Temperature: 1.350000 Total energy: -569.322302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.522302 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -129.244 Base-Backbone interact. energy: -1.274 local terms energy: -177.147168 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: -82.800 (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: 211 Temperature: 0.900000 Total energy: -957.376840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.376840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.776840 (E_RNA) where: Base-Base interactions energy: -574.712 where: short stacking energy: -273.165 Base-Backbone interact. energy: -0.282 local terms energy: -297.782213 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -928.422498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.822498 (E_RNA) where: Base-Base interactions energy: -574.836 where: short stacking energy: -273.819 Base-Backbone interact. energy: -2.057 local terms energy: -266.928941 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: -84.600 (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: 211 Temperature: 1.000000 Total energy: -916.926765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.926765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.526765 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -266.143 Base-Backbone interact. energy: -2.122 local terms energy: -269.933236 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -82.340 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -853.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.894396 (E_RNA) where: Base-Base interactions energy: -500.156 where: short stacking energy: -221.096 Base-Backbone interact. energy: -0.415 local terms energy: -266.323371 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: -86.400 (S_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: 211 Temperature: 1.100000 Total energy: -815.612314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.612314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.012314 (E_RNA) where: Base-Base interactions energy: -472.046 where: short stacking energy: -203.253 Base-Backbone interact. energy: -0.639 local terms energy: -258.327137 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -84.600 (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: 211 Temperature: 1.150000 Total energy: -702.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.706567 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -193.239 Base-Backbone interact. energy: 1.273 local terms energy: -216.677145 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: -82.800 (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: 211 Temperature: 1.200000 Total energy: -650.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629569 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -174.412 Base-Backbone interact. energy: -1.356 local terms energy: -189.473960 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: -84.600 (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: 211 Temperature: 1.250000 Total energy: -649.395270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.395270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795270 (E_RNA) where: Base-Base interactions energy: -355.835 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.360 local terms energy: -208.600874 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: -84.600 (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: 211 Temperature: 1.300000 Total energy: -625.468261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.468261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668261 (E_RNA) where: Base-Base interactions energy: -327.855 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.362 local terms energy: -214.451619 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: -82.800 (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: 211 Temperature: 1.350000 Total energy: -582.100654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500654 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -130.401 Base-Backbone interact. energy: -1.443 local terms energy: -181.474396 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -938.059743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.059743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.259743 (E_RNA) where: Base-Base interactions energy: -584.260 where: short stacking energy: -288.286 Base-Backbone interact. energy: 0.202 local terms energy: -271.201849 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: -82.800 (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: 212 Temperature: 0.950000 Total energy: -922.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.609368 (E_RNA) where: Base-Base interactions energy: -541.362 where: short stacking energy: -241.282 Base-Backbone interact. energy: 1.267 local terms energy: -295.514728 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -883.289755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.289755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.489755 (E_RNA) where: Base-Base interactions energy: -536.806 where: short stacking energy: -239.985 Base-Backbone interact. energy: -1.125 local terms energy: -262.558701 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -883.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.980596 (E_RNA) where: Base-Base interactions energy: -533.079 where: short stacking energy: -249.313 Base-Backbone interact. energy: -2.284 local terms energy: -263.617410 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -837.826483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.826483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.226483 (E_RNA) where: Base-Base interactions energy: -508.094 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.809 local terms energy: -244.323599 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -84.600 (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: 212 Temperature: 1.150000 Total energy: -705.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468012 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -180.080 Base-Backbone interact. energy: 0.960 local terms energy: -233.545299 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: -84.600 (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: 212 Temperature: 1.200000 Total energy: -663.979935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.979935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579935 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -195.252 Base-Backbone interact. energy: 0.804 local terms energy: -204.040341 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -607.889360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289360 (E_RNA) where: Base-Base interactions energy: -320.570 where: short stacking energy: -140.951 Base-Backbone interact. energy: -1.688 local terms energy: -201.030613 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: -84.600 (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: 212 Temperature: 1.300000 Total energy: -599.827261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227261 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.820 local terms energy: -194.178190 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: -84.600 (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: 212 Temperature: 1.350000 Total energy: -538.530578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.130578 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -125.470 Base-Backbone interact. energy: 0.321 local terms energy: -172.597736 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -922.905609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.905609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.305609 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -277.218 Base-Backbone interact. energy: 0.467 local terms energy: -292.219544 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -914.952169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.952169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.152169 (E_RNA) where: Base-Base interactions energy: -546.872 where: short stacking energy: -249.694 Base-Backbone interact. energy: -0.349 local terms energy: -284.930959 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: -82.800 (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: 213 Temperature: 1.000000 Total energy: -909.547589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.547589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.147589 (E_RNA) where: Base-Base interactions energy: -540.510 where: short stacking energy: -251.922 Base-Backbone interact. energy: -0.171 local terms energy: -282.466974 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: -86.400 (S_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: 213 Temperature: 1.050000 Total energy: -878.236815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.236815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.836815 (E_RNA) where: Base-Base interactions energy: -524.218 where: short stacking energy: -248.484 Base-Backbone interact. energy: -0.472 local terms energy: -267.146904 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -854.849213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.849213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.049213 (E_RNA) where: Base-Base interactions energy: -501.552 where: short stacking energy: -244.136 Base-Backbone interact. energy: -0.571 local terms energy: -269.926185 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -82.800 (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: 213 Temperature: 1.150000 Total energy: -747.318059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.318059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.518059 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -204.369 Base-Backbone interact. energy: -0.136 local terms energy: -222.326649 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -82.800 (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: 213 Temperature: 1.200000 Total energy: -657.049259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.049259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649259 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.225 local terms energy: -221.439017 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -646.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463540 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.376 local terms energy: -200.697894 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: -84.600 (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: 213 Temperature: 1.300000 Total energy: -593.501432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.701432 (E_RNA) where: Base-Base interactions energy: -315.497 where: short stacking energy: -147.582 Base-Backbone interact. energy: -1.647 local terms energy: -193.557246 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: -82.800 (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: 213 Temperature: 1.350000 Total energy: -562.765960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.365960 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.808 local terms energy: -200.662176 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -938.719553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.719553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.119553 (E_RNA) where: Base-Base interactions energy: -570.720 where: short stacking energy: -270.911 Base-Backbone interact. energy: -1.762 local terms energy: -281.637075 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -921.315316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.315316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.915316 (E_RNA) where: Base-Base interactions energy: -555.346 where: short stacking energy: -260.571 Base-Backbone interact. energy: -0.135 local terms energy: -279.434288 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -86.400 (S_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: 214 Temperature: 1.000000 Total energy: -916.588161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.588161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.188161 (E_RNA) where: Base-Base interactions energy: -547.452 where: short stacking energy: -248.424 Base-Backbone interact. energy: -0.387 local terms energy: -282.349021 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -70.443 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -859.611588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.611588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.011588 (E_RNA) where: Base-Base interactions energy: -526.661 where: short stacking energy: -235.018 Base-Backbone interact. energy: -0.108 local terms energy: -248.243128 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -831.999483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.999483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.999483 (E_RNA) where: Base-Base interactions energy: -489.059 where: short stacking energy: -229.704 Base-Backbone interact. energy: 1.049 local terms energy: -262.989213 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: -81.000 (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: 214 Temperature: 1.150000 Total energy: -712.961461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.561461 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -186.511 Base-Backbone interact. energy: -2.366 local terms energy: -218.887272 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -686.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851196 (E_RNA) where: Base-Base interactions energy: -385.282 where: short stacking energy: -186.384 Base-Backbone interact. energy: 0.499 local terms energy: -219.068407 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: -82.800 (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: 214 Temperature: 1.250000 Total energy: -601.774031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374031 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -148.261 Base-Backbone interact. energy: 0.167 local terms energy: -205.526093 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -623.348953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.348953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948953 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.428 local terms energy: -194.111329 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -86.400 (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: 214 Temperature: 1.350000 Total energy: -551.427640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.427640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827640 (E_RNA) where: Base-Base interactions energy: -298.886 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.256 local terms energy: -167.685077 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -930.521965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.521965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.921965 (E_RNA) where: Base-Base interactions energy: -557.931 where: short stacking energy: -264.769 Base-Backbone interact. energy: -0.974 local terms energy: -287.017100 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -921.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.281597 (E_RNA) where: Base-Base interactions energy: -568.755 where: short stacking energy: -254.351 Base-Backbone interact. energy: 0.804 local terms energy: -267.330422 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -86.400 (S_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: 215 Temperature: 1.000000 Total energy: -909.789629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.789629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.189629 (E_RNA) where: Base-Base interactions energy: -551.545 where: short stacking energy: -248.075 Base-Backbone interact. energy: -0.606 local terms energy: -273.038559 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: -84.600 (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: 215 Temperature: 1.050000 Total energy: -864.581495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.581495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.181495 (E_RNA) where: Base-Base interactions energy: -515.309 where: short stacking energy: -233.898 Base-Backbone interact. energy: -0.202 local terms energy: -262.670639 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -837.522492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.522492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.722492 (E_RNA) where: Base-Base interactions energy: -501.750 where: short stacking energy: -224.454 Base-Backbone interact. energy: -1.464 local terms energy: -251.508037 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -82.800 (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: 215 Temperature: 1.150000 Total energy: -688.893208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.893208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493208 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -185.097 Base-Backbone interact. energy: -0.841 local terms energy: -214.991763 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: -86.400 (S_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: 215 Temperature: 1.200000 Total energy: -715.222915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822915 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -190.172 Base-Backbone interact. energy: -1.026 local terms energy: -207.982381 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -652.623642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.623642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823642 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -171.443 Base-Backbone interact. energy: -1.112 local terms energy: -181.577052 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: -82.800 (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: 215 Temperature: 1.300000 Total energy: -576.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.299424 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -135.272 Base-Backbone interact. energy: 0.372 local terms energy: -178.591300 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: -84.600 (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: 215 Temperature: 1.350000 Total energy: -564.429922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629922 (E_RNA) where: Base-Base interactions energy: -308.648 where: short stacking energy: -134.113 Base-Backbone interact. energy: 1.401 local terms energy: -174.383310 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -959.113828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.113828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.713828 (E_RNA) where: Base-Base interactions energy: -579.620 where: short stacking energy: -272.168 Base-Backbone interact. energy: -1.208 local terms energy: -291.885252 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -903.609344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.609344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.209344 (E_RNA) where: Base-Base interactions energy: -542.324 where: short stacking energy: -237.115 Base-Backbone interact. energy: -1.717 local terms energy: -273.168593 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: -86.400 (S_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: 216 Temperature: 1.000000 Total energy: -919.631163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.631163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.031163 (E_RNA) where: Base-Base interactions energy: -558.682 where: short stacking energy: -263.661 Base-Backbone interact. energy: -0.590 local terms energy: -275.759793 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -84.600 (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: 216 Temperature: 1.050000 Total energy: -874.219714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.219714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.619714 (E_RNA) where: Base-Base interactions energy: -535.482 where: short stacking energy: -239.774 Base-Backbone interact. energy: 1.594 local terms energy: -255.731654 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -851.994859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.994859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.594859 (E_RNA) where: Base-Base interactions energy: -516.382 where: short stacking energy: -243.072 Base-Backbone interact. energy: 0.681 local terms energy: -249.893872 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -689.638715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.638715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838715 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -171.895 Base-Backbone interact. energy: 0.337 local terms energy: -229.251404 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: -82.800 (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: 216 Temperature: 1.200000 Total energy: -678.818583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.818583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418583 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -170.594 Base-Backbone interact. energy: -3.484 local terms energy: -219.775320 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -617.999109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.999109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599109 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -161.383 Base-Backbone interact. energy: -1.288 local terms energy: -197.202104 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -570.777652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.377652 (E_RNA) where: Base-Base interactions energy: -312.300 where: short stacking energy: -139.222 Base-Backbone interact. energy: -1.253 local terms energy: -170.824800 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: -86.400 (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: 216 Temperature: 1.350000 Total energy: -589.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288476 (E_RNA) where: Base-Base interactions energy: -306.988 where: short stacking energy: -129.730 Base-Backbone interact. energy: 0.995 local terms energy: -197.295708 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -965.231219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.231219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.631219 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -277.167 Base-Backbone interact. energy: -0.893 local terms energy: -300.857887 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: -84.600 (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: 217 Temperature: 0.950000 Total energy: -951.413330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.413330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.013330 (E_RNA) where: Base-Base interactions energy: -580.226 where: short stacking energy: -274.681 Base-Backbone interact. energy: -0.278 local terms energy: -284.509897 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -900.742521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.742521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.142521 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -246.567 Base-Backbone interact. energy: -1.818 local terms energy: -275.881702 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: -84.600 (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: 217 Temperature: 1.050000 Total energy: -869.329351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.329351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.929351 (E_RNA) where: Base-Base interactions energy: -517.759 where: short stacking energy: -250.150 Base-Backbone interact. energy: -0.263 local terms energy: -264.907353 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -848.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.109124 (E_RNA) where: Base-Base interactions energy: -520.965 where: short stacking energy: -226.291 Base-Backbone interact. energy: 0.968 local terms energy: -242.112400 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -719.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825515 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -189.769 Base-Backbone interact. energy: -0.909 local terms energy: -225.403564 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: -81.000 (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: 217 Temperature: 1.200000 Total energy: -647.648591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248591 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.154 local terms energy: -224.540305 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -595.894304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.094304 (E_RNA) where: Base-Base interactions energy: -314.382 where: short stacking energy: -152.066 Base-Backbone interact. energy: -1.562 local terms energy: -197.150595 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: -82.800 (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: 217 Temperature: 1.300000 Total energy: -584.565872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.765872 (E_RNA) where: Base-Base interactions energy: -297.302 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.497 local terms energy: -203.966216 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: -82.800 (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: 217 Temperature: 1.350000 Total energy: -579.224378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.624378 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -128.514 Base-Backbone interact. energy: -1.027 local terms energy: -186.107950 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -963.644685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.644685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.244685 (E_RNA) where: Base-Base interactions energy: -584.826 where: short stacking energy: -273.588 Base-Backbone interact. energy: 0.824 local terms energy: -293.242652 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -86.400 (S_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: 218 Temperature: 0.950000 Total energy: -916.012074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.012074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.612074 (E_RNA) where: Base-Base interactions energy: -548.015 where: short stacking energy: -250.868 Base-Backbone interact. energy: -1.057 local terms energy: -280.540435 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -899.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.025911 (E_RNA) where: Base-Base interactions energy: -550.954 where: short stacking energy: -260.474 Base-Backbone interact. energy: -1.311 local terms energy: -260.760638 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: -86.400 (S_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: 218 Temperature: 1.050000 Total energy: -879.359101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.359101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.759101 (E_RNA) where: Base-Base interactions energy: -529.881 where: short stacking energy: -245.131 Base-Backbone interact. energy: -1.326 local terms energy: -263.552251 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -853.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.446725 (E_RNA) where: Base-Base interactions energy: -515.136 where: short stacking energy: -230.386 Base-Backbone interact. energy: -1.209 local terms energy: -251.101686 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -698.591279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.591279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.991279 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -184.502 Base-Backbone interact. energy: -2.062 local terms energy: -221.323005 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -84.600 (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: 218 Temperature: 1.200000 Total energy: -668.690913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090913 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.825 local terms energy: -210.183445 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: -84.600 (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: 218 Temperature: 1.250000 Total energy: -624.557640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157640 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -142.557 Base-Backbone interact. energy: 0.044 local terms energy: -203.484538 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -566.681671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.681671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.681671 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -140.147 Base-Backbone interact. energy: -1.582 local terms energy: -193.678549 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: -81.000 (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: 218 Temperature: 1.350000 Total energy: -563.402081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202081 (E_RNA) where: Base-Base interactions energy: -303.159 where: short stacking energy: -128.627 Base-Backbone interact. energy: 1.528 local terms energy: -182.571841 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -970.392805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.392805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.992805 (E_RNA) where: Base-Base interactions energy: -599.046 where: short stacking energy: -278.529 Base-Backbone interact. energy: -0.657 local terms energy: -284.289463 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: -86.400 (S_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: 219 Temperature: 0.950000 Total energy: -927.889439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.889439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.489439 (E_RNA) where: Base-Base interactions energy: -569.500 where: short stacking energy: -271.043 Base-Backbone interact. energy: -0.166 local terms energy: -271.823822 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: -86.400 (S_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: 219 Temperature: 1.000000 Total energy: -897.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.695389 (E_RNA) where: Base-Base interactions energy: -543.403 where: short stacking energy: -251.365 Base-Backbone interact. energy: -0.279 local terms energy: -269.013315 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: -84.600 (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: 219 Temperature: 1.050000 Total energy: -900.803886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.803886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.403886 (E_RNA) where: Base-Base interactions energy: -567.256 where: short stacking energy: -253.682 Base-Backbone interact. energy: -1.563 local terms energy: -245.584902 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: -86.400 (S_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: 219 Temperature: 1.100000 Total energy: -857.702933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.702933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.902933 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -247.639 Base-Backbone interact. energy: -0.983 local terms energy: -258.796597 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -82.800 (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: 219 Temperature: 1.150000 Total energy: -700.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384494 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.161 local terms energy: -218.207075 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: -86.400 (S_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: -719.275519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.275519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.875519 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -190.064 Base-Backbone interact. energy: -1.196 local terms energy: -234.392076 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -667.756333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.756333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156333 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -169.921 Base-Backbone interact. energy: 2.068 local terms energy: -211.915590 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: -84.600 (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: 219 Temperature: 1.300000 Total energy: -576.661735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661735 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -140.313 Base-Backbone interact. energy: 0.707 local terms energy: -179.686007 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: -81.000 (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: 219 Temperature: 1.350000 Total energy: -576.942682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542682 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -121.285 Base-Backbone interact. energy: -2.078 local terms energy: -174.933347 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -965.283350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.283350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.883350 (E_RNA) where: Base-Base interactions energy: -601.650 where: short stacking energy: -284.309 Base-Backbone interact. energy: 0.261 local terms energy: -277.494243 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -944.515026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.515026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.515026 (E_RNA) where: Base-Base interactions energy: -576.167 where: short stacking energy: -287.110 Base-Backbone interact. energy: -1.083 local terms energy: -286.264567 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -897.281290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.281290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.881290 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -238.543 Base-Backbone interact. energy: 0.511 local terms energy: -284.850502 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -882.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.505616 (E_RNA) where: Base-Base interactions energy: -536.884 where: short stacking energy: -245.038 Base-Backbone interact. energy: 0.258 local terms energy: -262.880132 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -839.794028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.794028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.394028 (E_RNA) where: Base-Base interactions energy: -497.045 where: short stacking energy: -218.735 Base-Backbone interact. energy: -0.097 local terms energy: -256.251975 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -702.568628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.568628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.968628 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -166.968 Base-Backbone interact. energy: -1.592 local terms energy: -222.619706 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: -84.600 (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: 220 Temperature: 1.200000 Total energy: -700.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.373053 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -169.172 Base-Backbone interact. energy: -1.772 local terms energy: -220.515284 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: -82.800 (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: 220 Temperature: 1.250000 Total energy: -640.496114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.496114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896114 (E_RNA) where: Base-Base interactions energy: -337.553 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.173 local terms energy: -218.170362 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: -84.600 (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: 220 Temperature: 1.300000 Total energy: -596.991896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391896 (E_RNA) where: Base-Base interactions energy: -313.317 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.513 local terms energy: -198.562273 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: -84.600 (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: 220 Temperature: 1.350000 Total energy: -556.528698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.128698 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -134.087 Base-Backbone interact. energy: 0.349 local terms energy: -173.625173 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -990.723356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.723356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.723356 (E_RNA) where: Base-Base interactions energy: -604.049 where: short stacking energy: -274.937 Base-Backbone interact. energy: -0.471 local terms energy: -305.202588 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -82.282 Dist. restrs. and SS energy: -81.000 (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: 221 Temperature: 0.950000 Total energy: -929.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.761781 (E_RNA) where: Base-Base interactions energy: -574.011 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.180 local terms energy: -267.570782 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: -86.400 (S_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: 221 Temperature: 1.000000 Total energy: -884.968119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.968119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.368119 (E_RNA) where: Base-Base interactions energy: -527.672 where: short stacking energy: -228.485 Base-Backbone interact. energy: -0.757 local terms energy: -271.939559 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: -84.600 (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: 221 Temperature: 1.050000 Total energy: -839.889539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.889539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.489539 (E_RNA) where: Base-Base interactions energy: -508.886 where: short stacking energy: -237.904 Base-Backbone interact. energy: 1.001 local terms energy: -245.604704 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -854.250012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.250012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.250012 (E_RNA) where: Base-Base interactions energy: -514.190 where: short stacking energy: -224.412 Base-Backbone interact. energy: -1.707 local terms energy: -257.353133 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: -81.000 (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: 221 Temperature: 1.150000 Total energy: -714.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.089494 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -168.702 Base-Backbone interact. energy: 1.628 local terms energy: -232.837094 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: -84.600 (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: 221 Temperature: 1.200000 Total energy: -666.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720102 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -178.926 Base-Backbone interact. energy: 0.969 local terms energy: -197.451149 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: -84.600 (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: 221 Temperature: 1.250000 Total energy: -618.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.961093 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.810 local terms energy: -191.245492 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: -86.400 (S_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: 221 Temperature: 1.300000 Total energy: -623.911050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.911050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.311050 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.978 local terms energy: -199.539203 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: -84.600 (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: 221 Temperature: 1.350000 Total energy: -593.460347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.460347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660347 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -154.399 Base-Backbone interact. energy: 0.299 local terms energy: -194.190306 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -964.396408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.396408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.996408 (E_RNA) where: Base-Base interactions energy: -577.770 where: short stacking energy: -264.783 Base-Backbone interact. energy: -1.105 local terms energy: -299.121576 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: -86.400 (S_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: 222 Temperature: 0.950000 Total energy: -951.411155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.411155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.011155 (E_RNA) where: Base-Base interactions energy: -572.449 where: short stacking energy: -283.461 Base-Backbone interact. energy: -0.029 local terms energy: -292.533146 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: -86.400 (S_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: 222 Temperature: 1.000000 Total energy: -887.516906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.516906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.116906 (E_RNA) where: Base-Base interactions energy: -532.548 where: short stacking energy: -239.362 Base-Backbone interact. energy: -0.216 local terms energy: -268.352958 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: -86.400 (S_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: 222 Temperature: 1.050000 Total energy: -814.464767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.464767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.064767 (E_RNA) where: Base-Base interactions energy: -493.092 where: short stacking energy: -230.652 Base-Backbone interact. energy: 0.279 local terms energy: -235.251821 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -870.419301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.419301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019301 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -243.011 Base-Backbone interact. energy: -1.703 local terms energy: -254.073487 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -730.752756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.152756 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -182.331 Base-Backbone interact. energy: -1.440 local terms energy: -224.291908 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: -84.600 (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: 222 Temperature: 1.200000 Total energy: -685.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449945 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -208.731 Base-Backbone interact. energy: -0.464 local terms energy: -198.530010 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: -82.800 (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: 222 Temperature: 1.250000 Total energy: -639.591438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991438 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.252 local terms energy: -199.028203 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: -84.600 (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: 222 Temperature: 1.300000 Total energy: -659.837632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437632 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.560 local terms energy: -202.202288 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: -86.400 (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: 222 Temperature: 1.350000 Total energy: -565.002900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.602900 (E_RNA) where: Base-Base interactions energy: -305.784 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.729 local terms energy: -172.090308 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -985.437304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.437304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.037304 (E_RNA) where: Base-Base interactions energy: -605.758 where: short stacking energy: -280.598 Base-Backbone interact. energy: 0.640 local terms energy: -293.919288 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -944.015837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.015837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.615837 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -266.126 Base-Backbone interact. energy: -0.469 local terms energy: -299.626140 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: -86.400 (S_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: 223 Temperature: 1.000000 Total energy: -897.990925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.990925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.390925 (E_RNA) where: Base-Base interactions energy: -553.262 where: short stacking energy: -256.455 Base-Backbone interact. energy: -1.009 local terms energy: -259.119294 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -84.600 (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: 223 Temperature: 1.050000 Total energy: -860.953036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.953036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.153036 (E_RNA) where: Base-Base interactions energy: -525.095 where: short stacking energy: -236.783 Base-Backbone interact. energy: -1.971 local terms energy: -251.087046 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -780.669558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.669558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.069558 (E_RNA) where: Base-Base interactions energy: -470.300 where: short stacking energy: -210.009 Base-Backbone interact. energy: -0.074 local terms energy: -225.695981 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: -84.600 (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: 223 Temperature: 1.150000 Total energy: -753.652327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.652327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.052327 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -204.790 Base-Backbone interact. energy: 1.230 local terms energy: -238.039123 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: -84.600 (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: 223 Temperature: 1.200000 Total energy: -711.172328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.172328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.172328 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -191.835 Base-Backbone interact. energy: -1.133 local terms energy: -216.206967 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -81.000 (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: 223 Temperature: 1.250000 Total energy: -640.047674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.047674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447674 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.543 local terms energy: -186.952047 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: -84.600 (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: 223 Temperature: 1.300000 Total energy: -632.395828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.395828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795828 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.821 local terms energy: -217.804383 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: -84.600 (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: 223 Temperature: 1.350000 Total energy: -562.847686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.047686 (E_RNA) where: Base-Base interactions energy: -290.662 where: short stacking energy: -124.977 Base-Backbone interact. energy: -1.068 local terms energy: -188.317345 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -980.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.160463 (E_RNA) where: Base-Base interactions energy: -607.783 where: short stacking energy: -290.442 Base-Backbone interact. energy: -1.256 local terms energy: -285.121379 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -947.387294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.387294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.587294 (E_RNA) where: Base-Base interactions energy: -590.903 where: short stacking energy: -268.957 Base-Backbone interact. energy: 0.310 local terms energy: -273.994193 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: -82.800 (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: 224 Temperature: 1.000000 Total energy: -917.303036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.303036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.703036 (E_RNA) where: Base-Base interactions energy: -544.587 where: short stacking energy: -253.757 Base-Backbone interact. energy: -0.127 local terms energy: -287.988808 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: -84.600 (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: 224 Temperature: 1.050000 Total energy: -866.673719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.673719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.273719 (E_RNA) where: Base-Base interactions energy: -516.960 where: short stacking energy: -238.289 Base-Backbone interact. energy: 0.145 local terms energy: -263.458975 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: -86.400 (S_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: 224 Temperature: 1.100000 Total energy: -787.669862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.669862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269862 (E_RNA) where: Base-Base interactions energy: -450.419 where: short stacking energy: -221.842 Base-Backbone interact. energy: -2.148 local terms energy: -248.702911 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -715.496980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.496980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.096980 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -179.340 Base-Backbone interact. energy: -0.830 local terms energy: -237.456353 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -674.503041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.503041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903041 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.770 local terms energy: -215.064302 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: -84.600 (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: 224 Temperature: 1.250000 Total energy: -684.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476260 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -168.398 Base-Backbone interact. energy: -1.169 local terms energy: -223.903325 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: -84.600 (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: 224 Temperature: 1.300000 Total energy: -626.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463959 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.440 local terms energy: -191.903689 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -572.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.197204 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -141.993 Base-Backbone interact. energy: -1.016 local terms energy: -172.929457 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -974.586259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.586259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.186259 (E_RNA) where: Base-Base interactions energy: -599.754 where: short stacking energy: -276.100 Base-Backbone interact. energy: 0.595 local terms energy: -289.027241 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -943.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.011717 (E_RNA) where: Base-Base interactions energy: -593.349 where: short stacking energy: -270.591 Base-Backbone interact. energy: 0.008 local terms energy: -263.671263 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: -86.400 (S_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: 225 Temperature: 1.000000 Total energy: -887.591246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.591246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.191246 (E_RNA) where: Base-Base interactions energy: -525.371 where: short stacking energy: -239.328 Base-Backbone interact. energy: -1.437 local terms energy: -274.383101 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -86.400 (S_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: 225 Temperature: 1.050000 Total energy: -875.643002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.643002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.243002 (E_RNA) where: Base-Base interactions energy: -525.577 where: short stacking energy: -238.721 Base-Backbone interact. energy: -0.147 local terms energy: -263.519580 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: -86.400 (S_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: 225 Temperature: 1.100000 Total energy: -772.819483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.819483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.019483 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.378 local terms energy: -231.492877 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -719.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.837577 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.611 local terms energy: -224.019520 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -84.600 (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: 225 Temperature: 1.200000 Total energy: -687.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525409 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -190.391 Base-Backbone interact. energy: -0.474 local terms energy: -208.302944 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -82.800 (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: 225 Temperature: 1.250000 Total energy: -702.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.601643 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -174.409 Base-Backbone interact. energy: 1.170 local terms energy: -220.832795 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -82.800 (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: 225 Temperature: 1.300000 Total energy: -609.859963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.859963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259963 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.254 local terms energy: -184.449846 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: -84.600 (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: 225 Temperature: 1.350000 Total energy: -565.662882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662882 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -137.914 Base-Backbone interact. energy: 2.139 local terms energy: -188.828638 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -987.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.255490 (E_RNA) where: Base-Base interactions energy: -585.788 where: short stacking energy: -271.122 Base-Backbone interact. energy: -2.670 local terms energy: -312.797117 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -84.824 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -938.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.611188 (E_RNA) where: Base-Base interactions energy: -560.107 where: short stacking energy: -265.510 Base-Backbone interact. energy: -0.745 local terms energy: -292.758901 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -84.600 (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: 226 Temperature: 1.000000 Total energy: -889.702079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.702079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.102079 (E_RNA) where: Base-Base interactions energy: -541.551 where: short stacking energy: -242.802 Base-Backbone interact. energy: -0.060 local terms energy: -263.490602 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: -84.600 (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: 226 Temperature: 1.050000 Total energy: -878.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.972773 (E_RNA) where: Base-Base interactions energy: -520.813 where: short stacking energy: -243.635 Base-Backbone interact. energy: -0.100 local terms energy: -273.059798 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: -84.600 (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: 226 Temperature: 1.100000 Total energy: -755.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.122319 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -199.372 Base-Backbone interact. energy: 0.660 local terms energy: -237.124834 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -729.762760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.762760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.162760 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -188.800 Base-Backbone interact. energy: 1.183 local terms energy: -212.138913 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -84.600 (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: 226 Temperature: 1.200000 Total energy: -698.449110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.449110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049110 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -177.094 Base-Backbone interact. energy: 0.786 local terms energy: -198.043478 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: -86.400 (S_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: -675.846996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.846996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046996 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -194.717 Base-Backbone interact. energy: -0.476 local terms energy: -190.875398 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: -82.800 (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: 226 Temperature: 1.300000 Total energy: -640.308739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.308739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708739 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -158.264 Base-Backbone interact. energy: -1.828 local terms energy: -206.541122 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: -84.600 (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: 226 Temperature: 1.350000 Total energy: -577.833527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.233527 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -131.422 Base-Backbone interact. energy: -1.617 local terms energy: -170.296101 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -993.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.658197 (E_RNA) where: Base-Base interactions energy: -608.819 where: short stacking energy: -284.816 Base-Backbone interact. energy: -0.278 local terms energy: -299.561622 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -943.981176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.981176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.581176 (E_RNA) where: Base-Base interactions energy: -571.161 where: short stacking energy: -257.081 Base-Backbone interact. energy: -0.696 local terms energy: -285.723647 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: -86.400 (S_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: 227 Temperature: 1.000000 Total energy: -884.682354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.682354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.882354 (E_RNA) where: Base-Base interactions energy: -536.399 where: short stacking energy: -243.084 Base-Backbone interact. energy: -0.579 local terms energy: -264.904785 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: -82.800 (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: 227 Temperature: 1.050000 Total energy: -863.915619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.915619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.515619 (E_RNA) where: Base-Base interactions energy: -519.879 where: short stacking energy: -228.752 Base-Backbone interact. energy: -0.746 local terms energy: -256.891400 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -86.400 (S_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: 227 Temperature: 1.100000 Total energy: -743.611749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.011749 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -210.911 Base-Backbone interact. energy: 3.786 local terms energy: -237.225550 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -734.408489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.408489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.008489 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -197.361 Base-Backbone interact. energy: -0.947 local terms energy: -206.675656 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -722.615687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.015687 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -184.072 Base-Backbone interact. energy: 1.203 local terms energy: -221.849007 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: -84.600 (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: 227 Temperature: 1.250000 Total energy: -628.543076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.543076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743076 (E_RNA) where: Base-Base interactions energy: -348.442 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.359 local terms energy: -196.942574 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: -82.800 (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: 227 Temperature: 1.300000 Total energy: -640.327388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.327388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.727388 (E_RNA) where: Base-Base interactions energy: -359.959 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.693 local terms energy: -195.075409 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -84.600 (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: 227 Temperature: 1.350000 Total energy: -558.878332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878332 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.020 local terms energy: -190.387791 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: -81.000 (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: 228 Temperature: 0.900000 Total energy: -966.339575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.339575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.939575 (E_RNA) where: Base-Base interactions energy: -580.446 where: short stacking energy: -277.413 Base-Backbone interact. energy: -1.334 local terms energy: -298.160281 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -86.400 (S_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: 228 Temperature: 0.950000 Total energy: -965.324097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.324097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.924097 (E_RNA) where: Base-Base interactions energy: -586.217 where: short stacking energy: -275.158 Base-Backbone interact. energy: -1.788 local terms energy: -290.918928 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: -86.400 (S_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: 228 Temperature: 1.000000 Total energy: -912.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.077936 (E_RNA) where: Base-Base interactions energy: -548.292 where: short stacking energy: -259.654 Base-Backbone interact. energy: -1.034 local terms energy: -276.752188 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: -86.400 (S_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: 228 Temperature: 1.050000 Total energy: -872.893690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.893690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.293690 (E_RNA) where: Base-Base interactions energy: -529.701 where: short stacking energy: -229.266 Base-Backbone interact. energy: -0.981 local terms energy: -257.612178 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: -84.600 (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: 228 Temperature: 1.100000 Total energy: -795.667566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.667566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.267566 (E_RNA) where: Base-Base interactions energy: -461.799 where: short stacking energy: -233.589 Base-Backbone interact. energy: -0.821 local terms energy: -246.646890 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -717.345207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.345207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.745207 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -192.356 Base-Backbone interact. energy: -0.392 local terms energy: -225.519629 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -84.600 (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: 228 Temperature: 1.200000 Total energy: -752.811735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.011735 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -198.739 Base-Backbone interact. energy: -1.427 local terms energy: -229.139521 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: -82.800 (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: 228 Temperature: 1.250000 Total energy: -664.513769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.513769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913769 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.993 local terms energy: -207.473222 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -84.600 (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: 228 Temperature: 1.300000 Total energy: -609.287478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687478 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.817 local terms energy: -188.104910 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: -84.600 (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: 228 Temperature: 1.350000 Total energy: -568.742255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342255 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -123.484 Base-Backbone interact. energy: -1.836 local terms energy: -166.186300 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -981.009034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.009034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.609034 (E_RNA) where: Base-Base interactions energy: -586.913 where: short stacking energy: -281.339 Base-Backbone interact. energy: -0.096 local terms energy: -307.600437 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -85.931 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -959.013896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.613896 (E_RNA) where: Base-Base interactions energy: -577.008 where: short stacking energy: -276.926 Base-Backbone interact. energy: -1.850 local terms energy: -293.755785 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -86.400 (S_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: 229 Temperature: 1.000000 Total energy: -903.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.980800 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -258.015 Base-Backbone interact. energy: -0.547 local terms energy: -273.013846 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: -84.600 (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: 229 Temperature: 1.050000 Total energy: -849.413048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.413048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.013048 (E_RNA) where: Base-Base interactions energy: -513.081 where: short stacking energy: -231.200 Base-Backbone interact. energy: -0.977 local terms energy: -248.954857 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -86.400 (S_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: 229 Temperature: 1.100000 Total energy: -781.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.025424 (E_RNA) where: Base-Base interactions energy: -457.974 where: short stacking energy: -220.130 Base-Backbone interact. energy: -0.843 local terms energy: -236.207732 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -792.955404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.955404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.355404 (E_RNA) where: Base-Base interactions energy: -458.623 where: short stacking energy: -202.230 Base-Backbone interact. energy: -1.318 local terms energy: -248.413538 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -715.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.314790 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -178.272 Base-Backbone interact. energy: 0.094 local terms energy: -241.844365 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -625.232149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432149 (E_RNA) where: Base-Base interactions energy: -348.025 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.653 local terms energy: -193.753371 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: -82.800 (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: 229 Temperature: 1.300000 Total energy: -659.349877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.349877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549877 (E_RNA) where: Base-Base interactions energy: -375.796 where: short stacking energy: -171.743 Base-Backbone interact. energy: 3.347 local terms energy: -204.101216 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -82.800 (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: 229 Temperature: 1.350000 Total energy: -564.123083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.723083 (E_RNA) where: Base-Base interactions energy: -309.773 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.182 local terms energy: -167.767807 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -974.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.748467 (E_RNA) where: Base-Base interactions energy: -593.164 where: short stacking energy: -288.422 Base-Backbone interact. energy: -0.506 local terms energy: -294.078285 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: -86.400 (S_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: 230 Temperature: 0.950000 Total energy: -967.917023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.517023 (E_RNA) where: Base-Base interactions energy: -587.681 where: short stacking energy: -270.945 Base-Backbone interact. energy: -0.539 local terms energy: -293.297771 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: -86.400 (S_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: 230 Temperature: 1.000000 Total energy: -897.514776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.514776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.114776 (E_RNA) where: Base-Base interactions energy: -536.951 where: short stacking energy: -253.530 Base-Backbone interact. energy: -1.716 local terms energy: -272.448052 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: -86.400 (S_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: 230 Temperature: 1.050000 Total energy: -867.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.074503 (E_RNA) where: Base-Base interactions energy: -522.945 where: short stacking energy: -246.077 Base-Backbone interact. energy: -1.456 local terms energy: -258.673638 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -84.600 (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: 230 Temperature: 1.100000 Total energy: -786.894577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.894577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494577 (E_RNA) where: Base-Base interactions energy: -462.821 where: short stacking energy: -229.823 Base-Backbone interact. energy: 0.101 local terms energy: -237.774834 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -811.033797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.033797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.433797 (E_RNA) where: Base-Base interactions energy: -483.949 where: short stacking energy: -204.990 Base-Backbone interact. energy: -1.645 local terms energy: -240.840259 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -629.356941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756941 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -142.988 Base-Backbone interact. energy: -1.460 local terms energy: -210.922099 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: -84.600 (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: 230 Temperature: 1.250000 Total energy: -602.633979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233979 (E_RNA) where: Base-Base interactions energy: -317.920 where: short stacking energy: -155.809 Base-Backbone interact. energy: -1.875 local terms energy: -196.438641 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -566.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.832015 (E_RNA) where: Base-Base interactions energy: -297.043 where: short stacking energy: -130.715 Base-Backbone interact. energy: -2.000 local terms energy: -180.789153 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: -86.400 (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: 230 Temperature: 1.350000 Total energy: -594.581707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581707 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.226 local terms energy: -201.661996 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: -81.000 (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: 231 Temperature: 0.900000 Total energy: -974.783393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.783393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.383393 (E_RNA) where: Base-Base interactions energy: -587.452 where: short stacking energy: -272.878 Base-Backbone interact. energy: -0.235 local terms energy: -300.696482 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -83.190 Dist. restrs. and SS energy: -86.400 (S_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: 231 Temperature: 0.950000 Total energy: -962.423599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.423599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.623599 (E_RNA) where: Base-Base interactions energy: -599.110 where: short stacking energy: -269.956 Base-Backbone interact. energy: -0.425 local terms energy: -280.087885 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -80.730 Dist. restrs. and SS energy: -82.800 (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: 231 Temperature: 1.000000 Total energy: -908.295512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.295512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.895512 (E_RNA) where: Base-Base interactions energy: -543.399 where: short stacking energy: -252.792 Base-Backbone interact. energy: -0.348 local terms energy: -278.148684 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -86.400 (S_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: 231 Temperature: 1.050000 Total energy: -890.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.531764 (E_RNA) where: Base-Base interactions energy: -526.166 where: short stacking energy: -227.823 Base-Backbone interact. energy: -0.232 local terms energy: -278.134517 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: -86.400 (S_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: 231 Temperature: 1.100000 Total energy: -792.527343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.527343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.927343 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.304 local terms energy: -236.262099 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -84.600 (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: 231 Temperature: 1.150000 Total energy: -814.127892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.127892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.327892 (E_RNA) where: Base-Base interactions energy: -478.484 where: short stacking energy: -221.202 Base-Backbone interact. energy: -0.301 local terms energy: -252.543261 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -663.970685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.970685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.170685 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.887 local terms energy: -197.869629 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: -82.800 (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: 231 Temperature: 1.250000 Total energy: -636.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898356 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.603 local terms energy: -185.269741 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: -84.600 (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: 231 Temperature: 1.300000 Total energy: -616.136195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.536195 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -158.098 Base-Backbone interact. energy: -2.532 local terms energy: -189.814947 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: -84.600 (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: 231 Temperature: 1.350000 Total energy: -588.657695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857695 (E_RNA) where: Base-Base interactions energy: -304.610 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.356 local terms energy: -200.891224 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -954.706192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.706192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.306192 (E_RNA) where: Base-Base interactions energy: -572.779 where: short stacking energy: -268.844 Base-Backbone interact. energy: 0.511 local terms energy: -296.038128 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -965.638739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.638739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.238739 (E_RNA) where: Base-Base interactions energy: -591.018 where: short stacking energy: -269.908 Base-Backbone interact. energy: -1.941 local terms energy: -286.280300 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -914.416801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.016801 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -259.197 Base-Backbone interact. energy: -1.404 local terms energy: -273.941944 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: -86.400 (S_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: 232 Temperature: 1.050000 Total energy: -871.098153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.098153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.498153 (E_RNA) where: Base-Base interactions energy: -516.856 where: short stacking energy: -227.914 Base-Backbone interact. energy: -1.160 local terms energy: -268.483043 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -84.600 (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: 232 Temperature: 1.100000 Total energy: -851.437120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.437120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.037120 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -216.062 Base-Backbone interact. energy: -1.682 local terms energy: -254.974450 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -781.558440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.558440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.158440 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -191.179 Base-Backbone interact. energy: -0.635 local terms energy: -243.391640 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: -86.400 (S_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: 232 Temperature: 1.200000 Total energy: -635.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322988 (E_RNA) where: Base-Base interactions energy: -343.132 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.168 local terms energy: -213.022362 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -630.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634568 (E_RNA) where: Base-Base interactions energy: -332.687 where: short stacking energy: -150.773 Base-Backbone interact. energy: 0.048 local terms energy: -214.995592 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: -82.800 (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: 232 Temperature: 1.300000 Total energy: -598.519588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719588 (E_RNA) where: Base-Base interactions energy: -329.204 where: short stacking energy: -143.639 Base-Backbone interact. energy: 0.045 local terms energy: -186.560675 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: -82.800 (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: 232 Temperature: 1.350000 Total energy: -578.166980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.366980 (E_RNA) where: Base-Base interactions energy: -311.740 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.988 local terms energy: -182.638456 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -954.656384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.656384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.256384 (E_RNA) where: Base-Base interactions energy: -566.460 where: short stacking energy: -272.610 Base-Backbone interact. energy: -0.060 local terms energy: -301.736096 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -957.400714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.400714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.600714 (E_RNA) where: Base-Base interactions energy: -601.210 where: short stacking energy: -265.709 Base-Backbone interact. energy: -1.110 local terms energy: -272.281621 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: -82.800 (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: 233 Temperature: 1.000000 Total energy: -906.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.218363 (E_RNA) where: Base-Base interactions energy: -534.273 where: short stacking energy: -257.113 Base-Backbone interact. energy: -0.262 local terms energy: -285.683432 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -873.160044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.160044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.760044 (E_RNA) where: Base-Base interactions energy: -524.821 where: short stacking energy: -242.725 Base-Backbone interact. energy: -0.962 local terms energy: -260.977157 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -86.400 (S_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: -843.544557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.944557 (E_RNA) where: Base-Base interactions energy: -507.932 where: short stacking energy: -228.956 Base-Backbone interact. energy: 0.393 local terms energy: -251.404860 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: -84.600 (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: 233 Temperature: 1.150000 Total energy: -731.670836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.670836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.070836 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -208.323 Base-Backbone interact. energy: -2.229 local terms energy: -225.168046 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: -84.600 (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: 233 Temperature: 1.200000 Total energy: -600.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.660795 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -139.348 Base-Backbone interact. energy: -1.800 local terms energy: -193.994118 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: -86.400 (S_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: 233 Temperature: 1.250000 Total energy: -662.205841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.205841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805841 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -169.899 Base-Backbone interact. energy: -2.009 local terms energy: -209.043070 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: -86.400 (S_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: 233 Temperature: 1.300000 Total energy: -630.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939444 (E_RNA) where: Base-Base interactions energy: -364.089 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.794 local terms energy: -179.056090 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: -86.400 (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: 233 Temperature: 1.350000 Total energy: -587.362880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562880 (E_RNA) where: Base-Base interactions energy: -328.627 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.219 local terms energy: -175.717083 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -964.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.900400 (E_RNA) where: Base-Base interactions energy: -579.593 where: short stacking energy: -271.379 Base-Backbone interact. energy: -0.203 local terms energy: -298.104388 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -968.376744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.376744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.976744 (E_RNA) where: Base-Base interactions energy: -592.495 where: short stacking energy: -274.890 Base-Backbone interact. energy: -1.530 local terms energy: -287.952433 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: -86.400 (S_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: 234 Temperature: 1.000000 Total energy: -904.362071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.362071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.562071 (E_RNA) where: Base-Base interactions energy: -565.348 where: short stacking energy: -263.600 Base-Backbone interact. energy: -0.334 local terms energy: -255.879820 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: -82.800 (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: 234 Temperature: 1.050000 Total energy: -896.855390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.855390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.455390 (E_RNA) where: Base-Base interactions energy: -526.328 where: short stacking energy: -259.783 Base-Backbone interact. energy: -0.378 local terms energy: -283.748852 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: -86.400 (S_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: -861.002201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.002201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.402201 (E_RNA) where: Base-Base interactions energy: -514.760 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.405 local terms energy: -261.237198 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: -84.600 (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: 234 Temperature: 1.150000 Total energy: -758.348662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.348662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.748662 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -226.437 Base-Backbone interact. energy: 0.437 local terms energy: -207.484265 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -686.348826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548826 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.516 local terms energy: -209.572508 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -82.800 (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: 234 Temperature: 1.250000 Total energy: -590.360284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560284 (E_RNA) where: Base-Base interactions energy: -315.883 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.265 local terms energy: -191.412255 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: -82.800 (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: 234 Temperature: 1.300000 Total energy: -610.948710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.948710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.948710 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.782 local terms energy: -187.180621 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: -81.000 (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: 234 Temperature: 1.350000 Total energy: -576.716768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116768 (E_RNA) where: Base-Base interactions energy: -296.817 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.470 local terms energy: -194.830101 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -953.538643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.538643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.138643 (E_RNA) where: Base-Base interactions energy: -568.004 where: short stacking energy: -266.466 Base-Backbone interact. energy: -0.710 local terms energy: -298.424860 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -957.605765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.605765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.205765 (E_RNA) where: Base-Base interactions energy: -581.615 where: short stacking energy: -274.773 Base-Backbone interact. energy: -0.647 local terms energy: -288.943858 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -891.224142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.224142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.824142 (E_RNA) where: Base-Base interactions energy: -523.477 where: short stacking energy: -237.956 Base-Backbone interact. energy: -0.843 local terms energy: -280.503478 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: -86.400 (S_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: 235 Temperature: 1.050000 Total energy: -870.121533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.121533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.721533 (E_RNA) where: Base-Base interactions energy: -523.375 where: short stacking energy: -231.217 Base-Backbone interact. energy: -0.991 local terms energy: -259.355874 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -86.400 (S_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: -848.594560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.594560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.994560 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -217.356 Base-Backbone interact. energy: 0.302 local terms energy: -270.877444 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: -84.600 (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: 235 Temperature: 1.150000 Total energy: -765.656190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.656190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.856190 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -204.288 Base-Backbone interact. energy: -0.887 local terms energy: -250.892194 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -713.611963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.211963 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -187.165 Base-Backbone interact. energy: -1.791 local terms energy: -235.433879 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: -86.400 (S_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: -633.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770762 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -150.064 Base-Backbone interact. energy: -1.845 local terms energy: -200.582086 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: -84.600 (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: 235 Temperature: 1.300000 Total energy: -581.368546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568546 (E_RNA) where: Base-Base interactions energy: -309.145 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.750 local terms energy: -188.673451 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -579.067109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667109 (E_RNA) where: Base-Base interactions energy: -313.491 where: short stacking energy: -130.024 Base-Backbone interact. energy: 4.789 local terms energy: -183.965110 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -971.792767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.792767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.392767 (E_RNA) where: Base-Base interactions energy: -585.714 where: short stacking energy: -274.972 Base-Backbone interact. energy: -1.335 local terms energy: -298.343661 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -956.310123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.310123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.910123 (E_RNA) where: Base-Base interactions energy: -580.251 where: short stacking energy: -277.232 Base-Backbone interact. energy: -0.729 local terms energy: -288.930311 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -891.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.408563 (E_RNA) where: Base-Base interactions energy: -551.417 where: short stacking energy: -264.062 Base-Backbone interact. energy: -1.018 local terms energy: -252.974311 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -80.008 Dist. restrs. and SS energy: -86.400 (S_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: 236 Temperature: 1.050000 Total energy: -866.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.807415 (E_RNA) where: Base-Base interactions energy: -510.914 where: short stacking energy: -236.845 Base-Backbone interact. energy: -0.788 local terms energy: -268.105409 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -86.400 (S_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: -862.295094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.295094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.695094 (E_RNA) where: Base-Base interactions energy: -518.205 where: short stacking energy: -226.099 Base-Backbone interact. energy: 0.826 local terms energy: -260.315568 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: -84.600 (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: 236 Temperature: 1.150000 Total energy: -770.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.827976 (E_RNA) where: Base-Base interactions energy: -454.273 where: short stacking energy: -212.853 Base-Backbone interact. energy: 0.996 local terms energy: -239.551441 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -650.665412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265412 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -157.889 Base-Backbone interact. energy: 0.585 local terms energy: -224.923552 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: -86.400 (S_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: 236 Temperature: 1.250000 Total energy: -650.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906253 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -187.149 Base-Backbone interact. energy: -1.099 local terms energy: -194.384194 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: -84.600 (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: 236 Temperature: 1.300000 Total energy: -605.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269377 (E_RNA) where: Base-Base interactions energy: -331.751 where: short stacking energy: -148.827 Base-Backbone interact. energy: 3.930 local terms energy: -191.448100 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: -86.400 (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: 236 Temperature: 1.350000 Total energy: -596.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693795 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.087 local terms energy: -205.117918 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -994.932065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.932065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.332065 (E_RNA) where: Base-Base interactions energy: -612.740 where: short stacking energy: -282.600 Base-Backbone interact. energy: -1.811 local terms energy: -295.781115 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: -84.600 (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: 237 Temperature: 0.950000 Total energy: -917.161879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.161879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.161879 (E_RNA) where: Base-Base interactions energy: -558.291 where: short stacking energy: -258.677 Base-Backbone interact. energy: 0.134 local terms energy: -278.004873 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: -81.000 (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: 237 Temperature: 1.000000 Total energy: -937.448303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.448303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.048303 (E_RNA) where: Base-Base interactions energy: -554.210 where: short stacking energy: -269.492 Base-Backbone interact. energy: -0.414 local terms energy: -296.424644 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: -86.400 (S_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: 237 Temperature: 1.050000 Total energy: -879.625655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.625655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.225655 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -227.093 Base-Backbone interact. energy: -0.994 local terms energy: -269.150269 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: -86.400 (S_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: -862.329252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.329252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.729252 (E_RNA) where: Base-Base interactions energy: -512.924 where: short stacking energy: -231.709 Base-Backbone interact. energy: -1.551 local terms energy: -263.253474 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -84.600 (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: 237 Temperature: 1.150000 Total energy: -721.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.435533 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.608 local terms energy: -224.123611 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -82.800 (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: 237 Temperature: 1.200000 Total energy: -730.851153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.851153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.051153 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -198.716 Base-Backbone interact. energy: 0.211 local terms energy: -223.358775 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: -82.800 (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: 237 Temperature: 1.250000 Total energy: -634.379813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.379813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579813 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -144.910 Base-Backbone interact. energy: -2.178 local terms energy: -209.401825 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -620.195102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.195102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795102 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.719 local terms energy: -179.717133 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: -86.400 (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: 237 Temperature: 1.350000 Total energy: -561.676447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.276447 (E_RNA) where: Base-Base interactions energy: -296.445 where: short stacking energy: -137.285 Base-Backbone interact. energy: 0.237 local terms energy: -179.068858 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -957.612169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.612169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.212169 (E_RNA) where: Base-Base interactions energy: -579.919 where: short stacking energy: -259.657 Base-Backbone interact. energy: 0.142 local terms energy: -291.435835 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -78.813 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -932.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.469903 (E_RNA) where: Base-Base interactions energy: -581.179 where: short stacking energy: -270.989 Base-Backbone interact. energy: -0.705 local terms energy: -265.585498 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -916.928183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.928183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.528183 (E_RNA) where: Base-Base interactions energy: -567.634 where: short stacking energy: -263.618 Base-Backbone interact. energy: 0.323 local terms energy: -263.216628 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -86.400 (S_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: -865.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.103269 (E_RNA) where: Base-Base interactions energy: -500.519 where: short stacking energy: -230.716 Base-Backbone interact. energy: -1.177 local terms energy: -281.406764 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -82.800 (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: 238 Temperature: 1.100000 Total energy: -879.420529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.420529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.420529 (E_RNA) where: Base-Base interactions energy: -537.860 where: short stacking energy: -230.650 Base-Backbone interact. energy: -1.830 local terms energy: -258.730323 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -81.000 (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: 238 Temperature: 1.150000 Total energy: -704.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.137065 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.824 local terms energy: -213.975958 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -689.243840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.243840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443840 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -185.150 Base-Backbone interact. energy: 0.348 local terms energy: -221.666402 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: -82.800 (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: 238 Temperature: 1.250000 Total energy: -647.858543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.858543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258543 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -166.952 Base-Backbone interact. energy: -1.597 local terms energy: -203.425088 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -603.612213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.612213 (E_RNA) where: Base-Base interactions energy: -333.937 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.828 local terms energy: -187.846799 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: -81.000 (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: 238 Temperature: 1.350000 Total energy: -556.739976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.939976 (E_RNA) where: Base-Base interactions energy: -305.129 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.858 local terms energy: -167.953111 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -989.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.933683 (E_RNA) where: Base-Base interactions energy: -621.153 where: short stacking energy: -285.567 Base-Backbone interact. energy: -1.305 local terms energy: -282.475557 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -973.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.840123 (E_RNA) where: Base-Base interactions energy: -594.609 where: short stacking energy: -280.038 Base-Backbone interact. energy: -0.581 local terms energy: -293.650326 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: -84.600 (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: 239 Temperature: 1.000000 Total energy: -919.666003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.666003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.066003 (E_RNA) where: Base-Base interactions energy: -549.008 where: short stacking energy: -252.968 Base-Backbone interact. energy: 0.487 local terms energy: -286.544418 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: -84.600 (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: 239 Temperature: 1.050000 Total energy: -892.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.067787 (E_RNA) where: Base-Base interactions energy: -538.796 where: short stacking energy: -251.030 Base-Backbone interact. energy: -0.854 local terms energy: -270.418309 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -82.800 (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: 239 Temperature: 1.100000 Total energy: -868.344260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.344260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.944260 (E_RNA) where: Base-Base interactions energy: -521.847 where: short stacking energy: -249.020 Base-Backbone interact. energy: -0.371 local terms energy: -259.727005 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -714.648230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.648230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.248230 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -198.705 Base-Backbone interact. energy: -0.626 local terms energy: -221.272062 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -683.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745964 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -142.098 Base-Backbone interact. energy: 0.215 local terms energy: -213.988967 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -612.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743487 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.945 local terms energy: -197.553922 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -584.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.186018 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -143.188 Base-Backbone interact. energy: 2.784 local terms energy: -189.565957 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: -82.800 (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: 239 Temperature: 1.350000 Total energy: -560.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922810 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -138.370 Base-Backbone interact. energy: 4.929 local terms energy: -171.735524 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -974.460550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.460550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.860550 (E_RNA) where: Base-Base interactions energy: -606.137 where: short stacking energy: -281.388 Base-Backbone interact. energy: -0.715 local terms energy: -283.008597 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -958.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.104961 (E_RNA) where: Base-Base interactions energy: -599.376 where: short stacking energy: -268.053 Base-Backbone interact. energy: -0.631 local terms energy: -276.097459 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -82.800 (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: 240 Temperature: 1.000000 Total energy: -939.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.046083 (E_RNA) where: Base-Base interactions energy: -576.377 where: short stacking energy: -272.632 Base-Backbone interact. energy: -1.786 local terms energy: -274.882485 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: -86.400 (S_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: 240 Temperature: 1.050000 Total energy: -877.498150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.498150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.098150 (E_RNA) where: Base-Base interactions energy: -544.200 where: short stacking energy: -243.073 Base-Backbone interact. energy: 0.131 local terms energy: -247.029080 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -86.400 (S_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: 240 Temperature: 1.100000 Total energy: -843.443205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.643205 (E_RNA) where: Base-Base interactions energy: -501.781 where: short stacking energy: -226.464 Base-Backbone interact. energy: 0.201 local terms energy: -259.062613 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: -82.800 (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: 240 Temperature: 1.150000 Total energy: -758.200578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.200578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.600578 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -206.831 Base-Backbone interact. energy: 1.032 local terms energy: -245.611421 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: -84.600 (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: 240 Temperature: 1.200000 Total energy: -646.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716629 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.871 local terms energy: -198.469263 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: -82.800 (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: 240 Temperature: 1.250000 Total energy: -658.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300267 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -151.955 Base-Backbone interact. energy: 0.993 local terms energy: -212.670770 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: -84.600 (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: 240 Temperature: 1.300000 Total energy: -576.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773379 (E_RNA) where: Base-Base interactions energy: -300.233 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.177 local terms energy: -189.363220 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -569.012655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412655 (E_RNA) where: Base-Base interactions energy: -303.253 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.739 local terms energy: -180.420620 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -991.523545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.523545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.923545 (E_RNA) where: Base-Base interactions energy: -608.149 where: short stacking energy: -268.407 Base-Backbone interact. energy: -0.208 local terms energy: -298.566996 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -951.431741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.431741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.031741 (E_RNA) where: Base-Base interactions energy: -582.467 where: short stacking energy: -282.922 Base-Backbone interact. energy: -0.641 local terms energy: -281.924288 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: -86.400 (S_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: -916.642419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.642419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.842419 (E_RNA) where: Base-Base interactions energy: -563.397 where: short stacking energy: -264.794 Base-Backbone interact. energy: -1.001 local terms energy: -269.444810 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: -82.800 (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: 241 Temperature: 1.050000 Total energy: -867.410356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.410356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.010356 (E_RNA) where: Base-Base interactions energy: -518.683 where: short stacking energy: -215.148 Base-Backbone interact. energy: -1.363 local terms energy: -260.964442 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -86.400 (S_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: -846.433152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.433152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.033152 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -231.120 Base-Backbone interact. energy: 0.418 local terms energy: -256.178952 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -780.991926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.591926 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -217.230 Base-Backbone interact. energy: 1.294 local terms energy: -247.734126 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -86.400 (S_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: -663.446048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.446048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646048 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -171.468 Base-Backbone interact. energy: -1.909 local terms energy: -214.419227 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: -82.800 (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: 241 Temperature: 1.250000 Total energy: -654.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540323 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -148.859 Base-Backbone interact. energy: -2.616 local terms energy: -197.150764 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: -82.800 (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: 241 Temperature: 1.300000 Total energy: -566.862946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.862946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462946 (E_RNA) where: Base-Base interactions energy: -303.605 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.249 local terms energy: -176.608275 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -562.555552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.955552 (E_RNA) where: Base-Base interactions energy: -295.546 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.848 local terms energy: -183.257886 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -990.468656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.468656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.068656 (E_RNA) where: Base-Base interactions energy: -592.435 where: short stacking energy: -283.743 Base-Backbone interact. energy: -1.995 local terms energy: -309.637816 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: -86.400 (S_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: 242 Temperature: 0.950000 Total energy: -947.036435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.036435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.636435 (E_RNA) where: Base-Base interactions energy: -581.710 where: short stacking energy: -280.824 Base-Backbone interact. energy: -0.583 local terms energy: -278.342941 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: -86.400 (S_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: 242 Temperature: 1.000000 Total energy: -939.490475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.490475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.690475 (E_RNA) where: Base-Base interactions energy: -571.134 where: short stacking energy: -263.178 Base-Backbone interact. energy: -0.780 local terms energy: -284.776965 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: -82.800 (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: 242 Temperature: 1.050000 Total energy: -882.167893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.167893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.767893 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -252.639 Base-Backbone interact. energy: 3.695 local terms energy: -260.556024 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -870.134533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.134533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.334533 (E_RNA) where: Base-Base interactions energy: -532.394 where: short stacking energy: -239.145 Base-Backbone interact. energy: 1.146 local terms energy: -256.086885 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: -82.800 (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: 242 Temperature: 1.150000 Total energy: -784.119447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.119447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519447 (E_RNA) where: Base-Base interactions energy: -447.500 where: short stacking energy: -209.130 Base-Backbone interact. energy: 1.059 local terms energy: -253.078003 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: -84.600 (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: 242 Temperature: 1.200000 Total energy: -663.775740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.775740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375740 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.846 local terms energy: -210.792765 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -619.753922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.753922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753922 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -150.983 Base-Backbone interact. energy: 2.104 local terms energy: -208.965578 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: -81.000 (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: 242 Temperature: 1.300000 Total energy: -610.587641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.987641 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -150.492 Base-Backbone interact. energy: 1.237 local terms energy: -188.534884 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -585.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331878 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -135.385 Base-Backbone interact. energy: 0.387 local terms energy: -194.423671 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -977.791338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.791338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.191338 (E_RNA) where: Base-Base interactions energy: -607.395 where: short stacking energy: -275.724 Base-Backbone interact. energy: -0.813 local terms energy: -284.983395 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: -84.600 (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: 243 Temperature: 0.950000 Total energy: -958.617868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.217868 (E_RNA) where: Base-Base interactions energy: -592.764 where: short stacking energy: -269.309 Base-Backbone interact. energy: -0.503 local terms energy: -278.950456 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -905.458528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.458528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.658528 (E_RNA) where: Base-Base interactions energy: -545.000 where: short stacking energy: -259.823 Base-Backbone interact. energy: 0.019 local terms energy: -277.677802 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: -82.800 (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: 243 Temperature: 1.050000 Total energy: -877.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.707845 (E_RNA) where: Base-Base interactions energy: -542.860 where: short stacking energy: -243.570 Base-Backbone interact. energy: -0.411 local terms energy: -247.436828 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -865.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.936113 (E_RNA) where: Base-Base interactions energy: -519.405 where: short stacking energy: -236.924 Base-Backbone interact. energy: -0.236 local terms energy: -259.294728 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -754.603473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.603473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.203473 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -216.524 Base-Backbone interact. energy: -0.332 local terms energy: -212.084486 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -646.727081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.727081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.127081 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -156.234 Base-Backbone interact. energy: -1.922 local terms energy: -207.815229 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: -84.600 (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: 243 Temperature: 1.250000 Total energy: -692.398207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998207 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -188.358 Base-Backbone interact. energy: -0.648 local terms energy: -218.547406 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -601.921832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.321832 (E_RNA) where: Base-Base interactions energy: -315.452 where: short stacking energy: -133.918 Base-Backbone interact. energy: -1.509 local terms energy: -200.361239 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -571.637436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.637436 (E_RNA) where: Base-Base interactions energy: -300.059 where: short stacking energy: -135.473 Base-Backbone interact. energy: 0.619 local terms energy: -191.197707 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -977.236603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.236603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.836603 (E_RNA) where: Base-Base interactions energy: -586.696 where: short stacking energy: -277.137 Base-Backbone interact. energy: -1.894 local terms energy: -302.246135 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: -86.400 (S_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: 244 Temperature: 0.950000 Total energy: -950.388198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.388198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.988198 (E_RNA) where: Base-Base interactions energy: -558.153 where: short stacking energy: -256.038 Base-Backbone interact. energy: -1.125 local terms energy: -304.710572 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -900.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.363784 (E_RNA) where: Base-Base interactions energy: -534.242 where: short stacking energy: -243.398 Base-Backbone interact. energy: -0.554 local terms energy: -279.567421 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -86.400 (S_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: -862.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.977648 (E_RNA) where: Base-Base interactions energy: -515.116 where: short stacking energy: -234.240 Base-Backbone interact. energy: -0.307 local terms energy: -262.554763 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: -84.600 (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: -890.156403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.156403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.556403 (E_RNA) where: Base-Base interactions energy: -542.755 where: short stacking energy: -254.337 Base-Backbone interact. energy: -0.185 local terms energy: -262.616384 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -84.600 (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: 244 Temperature: 1.150000 Total energy: -740.420760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.420760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.820760 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -203.187 Base-Backbone interact. energy: 1.194 local terms energy: -221.256113 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: -84.600 (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: 244 Temperature: 1.200000 Total energy: -734.892313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.092313 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -203.333 Base-Backbone interact. energy: -1.222 local terms energy: -238.557572 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: -82.800 (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: 244 Temperature: 1.250000 Total energy: -647.253191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.253191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653191 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -178.445 Base-Backbone interact. energy: 0.034 local terms energy: -195.415253 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -588.969295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569295 (E_RNA) where: Base-Base interactions energy: -315.667 where: short stacking energy: -137.110 Base-Backbone interact. energy: -1.172 local terms energy: -185.730285 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: -86.400 (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: 244 Temperature: 1.350000 Total energy: -551.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870060 (E_RNA) where: Base-Base interactions energy: -301.435 where: short stacking energy: -138.937 Base-Backbone interact. energy: -1.031 local terms energy: -168.403959 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -969.969417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.969417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.369417 (E_RNA) where: Base-Base interactions energy: -587.906 where: short stacking energy: -267.155 Base-Backbone interact. energy: -2.499 local terms energy: -294.964793 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -963.675710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.675710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.475710 (E_RNA) where: Base-Base interactions energy: -587.398 where: short stacking energy: -268.881 Base-Backbone interact. energy: -0.591 local terms energy: -296.486929 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -85.406 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -895.959557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.959557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.359557 (E_RNA) where: Base-Base interactions energy: -547.600 where: short stacking energy: -250.434 Base-Backbone interact. energy: -0.578 local terms energy: -263.181025 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: -84.600 (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: 245 Temperature: 1.050000 Total energy: -876.857429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.457429 (E_RNA) where: Base-Base interactions energy: -525.175 where: short stacking energy: -241.894 Base-Backbone interact. energy: -0.746 local terms energy: -264.536512 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: -86.400 (S_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: 245 Temperature: 1.100000 Total energy: -845.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.854699 (E_RNA) where: Base-Base interactions energy: -508.633 where: short stacking energy: -230.839 Base-Backbone interact. energy: 1.305 local terms energy: -251.526686 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: -86.400 (S_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: 245 Temperature: 1.150000 Total energy: -722.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.570294 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -202.015 Base-Backbone interact. energy: -0.686 local terms energy: -232.752640 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: -84.600 (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: 245 Temperature: 1.200000 Total energy: -748.351759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.351759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.951759 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.338 local terms energy: -238.656799 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: -86.400 (S_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: 245 Temperature: 1.250000 Total energy: -591.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519463 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -148.900 Base-Backbone interact. energy: 0.545 local terms energy: -186.647740 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: -86.400 (S_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: -610.982863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182863 (E_RNA) where: Base-Base interactions energy: -343.351 where: short stacking energy: -154.973 Base-Backbone interact. energy: 0.173 local terms energy: -185.004522 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -554.183333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.583333 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.411 local terms energy: -171.224599 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -992.466845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.466845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.866845 (E_RNA) where: Base-Base interactions energy: -613.240 where: short stacking energy: -296.383 Base-Backbone interact. energy: -0.792 local terms energy: -293.835236 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -950.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.772304 (E_RNA) where: Base-Base interactions energy: -585.058 where: short stacking energy: -279.121 Base-Backbone interact. energy: -1.263 local terms energy: -281.451415 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: -82.800 (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: 246 Temperature: 1.000000 Total energy: -899.271870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.271870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.871870 (E_RNA) where: Base-Base interactions energy: -553.244 where: short stacking energy: -246.689 Base-Backbone interact. energy: -0.805 local terms energy: -258.823109 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -861.239221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.239221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.839221 (E_RNA) where: Base-Base interactions energy: -508.340 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.420 local terms energy: -266.079612 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: -86.400 (S_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: 246 Temperature: 1.100000 Total energy: -841.252306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.252306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.852306 (E_RNA) where: Base-Base interactions energy: -521.579 where: short stacking energy: -225.219 Base-Backbone interact. energy: 0.369 local terms energy: -233.642588 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: -86.400 (S_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: 246 Temperature: 1.150000 Total energy: -708.886907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.086907 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -195.006 Base-Backbone interact. energy: -0.877 local terms energy: -226.627354 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -82.800 (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: 246 Temperature: 1.200000 Total energy: -759.984066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.984066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.184066 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -211.384 Base-Backbone interact. energy: -1.058 local terms energy: -239.201268 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -578.131769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531769 (E_RNA) where: Base-Base interactions energy: -303.682 where: short stacking energy: -146.400 Base-Backbone interact. energy: -2.769 local terms energy: -187.080460 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: -84.600 (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: 246 Temperature: 1.300000 Total energy: -616.355791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955791 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -132.564 Base-Backbone interact. energy: 8.718 local terms energy: -193.924516 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: -86.400 (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: 246 Temperature: 1.350000 Total energy: -560.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.468640 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -124.031 Base-Backbone interact. energy: 0.559 local terms energy: -185.004346 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: -79.200 (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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -979.834921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.834921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.434921 (E_RNA) where: Base-Base interactions energy: -602.315 where: short stacking energy: -281.114 Base-Backbone interact. energy: -0.706 local terms energy: -290.414393 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -955.389921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.389921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.789921 (E_RNA) where: Base-Base interactions energy: -574.644 where: short stacking energy: -282.356 Base-Backbone interact. energy: -0.588 local terms energy: -295.557702 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -83.483 Dist. restrs. and SS energy: -84.600 (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: 247 Temperature: 1.000000 Total energy: -906.695799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.695799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.295799 (E_RNA) where: Base-Base interactions energy: -556.398 where: short stacking energy: -240.831 Base-Backbone interact. energy: 0.710 local terms energy: -264.607737 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -888.467655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.467655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.067655 (E_RNA) where: Base-Base interactions energy: -536.805 where: short stacking energy: -254.766 Base-Backbone interact. energy: -0.263 local terms energy: -265.000191 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -86.400 (S_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: 247 Temperature: 1.100000 Total energy: -805.714109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.714109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.314109 (E_RNA) where: Base-Base interactions energy: -461.943 where: short stacking energy: -201.363 Base-Backbone interact. energy: 0.521 local terms energy: -257.891186 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -772.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.827034 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -193.294 Base-Backbone interact. energy: -1.901 local terms energy: -255.765700 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: -84.600 (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: 247 Temperature: 1.200000 Total energy: -671.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390032 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -179.939 Base-Backbone interact. energy: -2.034 local terms energy: -203.379900 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -627.201643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.201643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601643 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.077 local terms energy: -211.105456 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: -84.600 (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: 247 Temperature: 1.300000 Total energy: -613.898006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098006 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -136.316 Base-Backbone interact. energy: 0.784 local terms energy: -202.658502 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -557.449235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049235 (E_RNA) where: Base-Base interactions energy: -285.208 where: short stacking energy: -130.296 Base-Backbone interact. energy: 0.458 local terms energy: -186.299582 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -982.646599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.646599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.246599 (E_RNA) where: Base-Base interactions energy: -596.065 where: short stacking energy: -292.770 Base-Backbone interact. energy: -0.374 local terms energy: -299.807447 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -965.060728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.060728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.660728 (E_RNA) where: Base-Base interactions energy: -592.973 where: short stacking energy: -269.974 Base-Backbone interact. energy: -0.635 local terms energy: -285.052410 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -937.613871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.613871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.013871 (E_RNA) where: Base-Base interactions energy: -570.784 where: short stacking energy: -270.135 Base-Backbone interact. energy: 0.452 local terms energy: -282.681293 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: -84.600 (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: 248 Temperature: 1.050000 Total energy: -902.646246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.646246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.046246 (E_RNA) where: Base-Base interactions energy: -544.194 where: short stacking energy: -244.656 Base-Backbone interact. energy: -0.503 local terms energy: -273.349228 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -811.324832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.324832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924832 (E_RNA) where: Base-Base interactions energy: -462.422 where: short stacking energy: -215.998 Base-Backbone interact. energy: -0.690 local terms energy: -261.812661 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -736.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589018 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -194.758 Base-Backbone interact. energy: 0.649 local terms energy: -240.442093 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: -86.400 (S_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: 248 Temperature: 1.200000 Total energy: -702.178484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.178484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.778484 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -192.140 Base-Backbone interact. energy: -0.756 local terms energy: -202.180355 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: -86.400 (S_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: 248 Temperature: 1.250000 Total energy: -604.792315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192315 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -147.098 Base-Backbone interact. energy: -1.100 local terms energy: -190.762065 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: -84.600 (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: 248 Temperature: 1.300000 Total energy: -572.886724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.286724 (E_RNA) where: Base-Base interactions energy: -298.924 where: short stacking energy: -127.851 Base-Backbone interact. energy: -1.225 local terms energy: -188.137554 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: -84.600 (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: 248 Temperature: 1.350000 Total energy: -553.831388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.631388 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -131.312 Base-Backbone interact. energy: -0.728 local terms energy: -170.488162 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: -79.200 (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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -995.062742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.062742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.462742 (E_RNA) where: Base-Base interactions energy: -612.299 where: short stacking energy: -291.359 Base-Backbone interact. energy: -0.973 local terms energy: -297.190133 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -955.716657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.716657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.316657 (E_RNA) where: Base-Base interactions energy: -595.097 where: short stacking energy: -268.312 Base-Backbone interact. energy: 1.436 local terms energy: -275.656035 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -929.162589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.162589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.762589 (E_RNA) where: Base-Base interactions energy: -551.633 where: short stacking energy: -270.604 Base-Backbone interact. energy: 0.226 local terms energy: -291.355940 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -82.905 Dist. restrs. and SS energy: -86.400 (S_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: 249 Temperature: 1.050000 Total energy: -872.931838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.931838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.531838 (E_RNA) where: Base-Base interactions energy: -518.972 where: short stacking energy: -221.119 Base-Backbone interact. energy: -1.440 local terms energy: -266.119129 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -832.320650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.320650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.920650 (E_RNA) where: Base-Base interactions energy: -487.248 where: short stacking energy: -233.837 Base-Backbone interact. energy: -0.143 local terms energy: -258.529788 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -73.575 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -716.458098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.458098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.058098 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -185.399 Base-Backbone interact. energy: -1.339 local terms energy: -236.254939 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: -86.400 (S_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: 249 Temperature: 1.200000 Total energy: -703.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.352400 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -192.036 Base-Backbone interact. energy: 0.196 local terms energy: -213.858785 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: -86.400 (S_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: 249 Temperature: 1.250000 Total energy: -606.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521731 (E_RNA) where: Base-Base interactions energy: -311.435 where: short stacking energy: -147.467 Base-Backbone interact. energy: 0.624 local terms energy: -210.710035 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: -84.600 (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: 249 Temperature: 1.300000 Total energy: -557.664131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264131 (E_RNA) where: Base-Base interactions energy: -292.917 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.707 local terms energy: -177.640514 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: -86.400 (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: 249 Temperature: 1.350000 Total energy: -629.747824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.747824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.747824 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.203 local terms energy: -179.741578 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -977.781590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.781590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.381590 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -281.483 Base-Backbone interact. energy: -0.862 local terms energy: -288.064286 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: -86.400 (S_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: 250 Temperature: 0.950000 Total energy: -958.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.037783 (E_RNA) where: Base-Base interactions energy: -575.356 where: short stacking energy: -268.043 Base-Backbone interact. energy: -2.361 local terms energy: -294.320443 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: -86.400 (S_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: 250 Temperature: 1.000000 Total energy: -914.909481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.909481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.909481 (E_RNA) where: Base-Base interactions energy: -549.534 where: short stacking energy: -253.845 Base-Backbone interact. energy: -1.049 local terms energy: -283.326185 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -81.000 (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: 250 Temperature: 1.050000 Total energy: -892.781816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.781816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.981816 (E_RNA) where: Base-Base interactions energy: -525.514 where: short stacking energy: -256.295 Base-Backbone interact. energy: -0.921 local terms energy: -283.547094 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: -82.800 (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: 250 Temperature: 1.100000 Total energy: -807.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.609551 (E_RNA) where: Base-Base interactions energy: -486.469 where: short stacking energy: -234.650 Base-Backbone interact. energy: -0.531 local terms energy: -233.609697 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -690.099588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.099588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699588 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -189.741 Base-Backbone interact. energy: -0.714 local terms energy: -211.198853 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: -86.400 (S_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: 250 Temperature: 1.200000 Total energy: -699.175303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775303 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -188.387 Base-Backbone interact. energy: -1.112 local terms energy: -221.398948 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -616.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564554 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -156.419 Base-Backbone interact. energy: -2.519 local terms energy: -192.183861 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -637.753409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.753409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153409 (E_RNA) where: Base-Base interactions energy: -348.555 where: short stacking energy: -168.272 Base-Backbone interact. energy: 7.966 local terms energy: -212.563644 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: -84.600 (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: 250 Temperature: 1.350000 Total energy: -566.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.405367 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.599 local terms energy: -181.929879 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -978.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.536652 (E_RNA) where: Base-Base interactions energy: -603.423 where: short stacking energy: -269.383 Base-Backbone interact. energy: -0.630 local terms energy: -288.483255 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: -86.400 (S_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: 251 Temperature: 0.950000 Total energy: -964.674789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.674789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.274789 (E_RNA) where: Base-Base interactions energy: -587.076 where: short stacking energy: -277.449 Base-Backbone interact. energy: -0.610 local terms energy: -290.588038 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: -86.400 (S_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: 251 Temperature: 1.000000 Total energy: -953.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.175121 (E_RNA) where: Base-Base interactions energy: -574.216 where: short stacking energy: -261.819 Base-Backbone interact. energy: -0.544 local terms energy: -294.415744 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: -84.600 (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: 251 Temperature: 1.050000 Total energy: -915.819052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.819052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.419052 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -265.064 Base-Backbone interact. energy: -0.910 local terms energy: -261.739819 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -86.400 (S_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: 251 Temperature: 1.100000 Total energy: -817.640492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.240492 (E_RNA) where: Base-Base interactions energy: -468.463 where: short stacking energy: -215.468 Base-Backbone interact. energy: -0.673 local terms energy: -262.103836 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -705.382015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.382015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.782015 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -180.632 Base-Backbone interact. energy: -1.317 local terms energy: -230.367886 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: -84.600 (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: 251 Temperature: 1.200000 Total energy: -669.792063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.792063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392063 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -179.274 Base-Backbone interact. energy: -0.354 local terms energy: -204.181720 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: -86.400 (S_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: -609.536124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136124 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -158.763 Base-Backbone interact. energy: 1.695 local terms energy: -182.135972 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -586.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.725983 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.694 local terms energy: -182.819816 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -556.882825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282825 (E_RNA) where: Base-Base interactions energy: -298.322 where: short stacking energy: -139.491 Base-Backbone interact. energy: 0.365 local terms energy: -174.325869 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -981.158807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.158807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.758807 (E_RNA) where: Base-Base interactions energy: -606.070 where: short stacking energy: -288.651 Base-Backbone interact. energy: -0.600 local terms energy: -288.089110 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -86.400 (S_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: 252 Temperature: 0.950000 Total energy: -962.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.060307 (E_RNA) where: Base-Base interactions energy: -573.644 where: short stacking energy: -265.268 Base-Backbone interact. energy: -0.483 local terms energy: -301.932983 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -86.400 (S_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: -932.631420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.631420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.231420 (E_RNA) where: Base-Base interactions energy: -572.385 where: short stacking energy: -269.899 Base-Backbone interact. energy: 0.511 local terms energy: -274.357934 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -879.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.620572 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -244.299 Base-Backbone interact. energy: -0.457 local terms energy: -263.432924 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -806.487797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.487797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.887797 (E_RNA) where: Base-Base interactions energy: -465.692 where: short stacking energy: -235.583 Base-Backbone interact. energy: -0.195 local terms energy: -256.000395 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: -84.600 (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: 252 Temperature: 1.150000 Total energy: -752.028040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.028040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.628040 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -193.532 Base-Backbone interact. energy: -0.414 local terms energy: -238.354756 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -666.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284654 (E_RNA) where: Base-Base interactions energy: -359.820 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.202 local terms energy: -223.262794 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -82.800 (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: 252 Temperature: 1.250000 Total energy: -601.111155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.511155 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.202 local terms energy: -181.692731 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: -84.600 (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: 252 Temperature: 1.300000 Total energy: -585.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510970 (E_RNA) where: Base-Base interactions energy: -309.615 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.420 local terms energy: -192.475952 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -543.675544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075544 (E_RNA) where: Base-Base interactions energy: -273.563 where: short stacking energy: -121.477 Base-Backbone interact. energy: 0.544 local terms energy: -186.057385 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -976.839329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.839329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.439329 (E_RNA) where: Base-Base interactions energy: -590.213 where: short stacking energy: -266.406 Base-Backbone interact. energy: -0.876 local terms energy: -299.350843 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: -86.400 (S_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: 253 Temperature: 0.950000 Total energy: -957.633149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.633149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.033149 (E_RNA) where: Base-Base interactions energy: -599.486 where: short stacking energy: -282.829 Base-Backbone interact. energy: -0.034 local terms energy: -273.512859 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -84.600 (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: 253 Temperature: 1.000000 Total energy: -944.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.739893 (E_RNA) where: Base-Base interactions energy: -585.488 where: short stacking energy: -273.780 Base-Backbone interact. energy: -0.875 local terms energy: -271.376910 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -847.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.479193 (E_RNA) where: Base-Base interactions energy: -508.093 where: short stacking energy: -239.612 Base-Backbone interact. energy: -1.770 local terms energy: -251.615785 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -780.385221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.385221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.985221 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -222.377 Base-Backbone interact. energy: 0.024 local terms energy: -221.117380 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -769.522245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.522245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.922245 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -219.568 Base-Backbone interact. energy: -0.524 local terms energy: -244.430346 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: -84.600 (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: 253 Temperature: 1.200000 Total energy: -712.348143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.348143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.748143 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -189.087 Base-Backbone interact. energy: -0.265 local terms energy: -240.340634 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -84.600 (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: 253 Temperature: 1.250000 Total energy: -600.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836672 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.670 local terms energy: -176.315208 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: -86.400 (S_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: 253 Temperature: 1.300000 Total energy: -614.833557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.833557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.233557 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.874 local terms energy: -209.729819 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -548.445768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045768 (E_RNA) where: Base-Base interactions energy: -296.704 where: short stacking energy: -140.556 Base-Backbone interact. energy: 1.435 local terms energy: -166.776122 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -961.165634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.165634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.765634 (E_RNA) where: Base-Base interactions energy: -590.147 where: short stacking energy: -243.560 Base-Backbone interact. energy: -1.229 local terms energy: -283.389665 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: -86.400 (S_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: 254 Temperature: 0.950000 Total energy: -945.113354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.113354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.513354 (E_RNA) where: Base-Base interactions energy: -583.309 where: short stacking energy: -264.242 Base-Backbone interact. energy: -0.449 local terms energy: -276.755565 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: -84.600 (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: 254 Temperature: 1.000000 Total energy: -932.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.524427 (E_RNA) where: Base-Base interactions energy: -566.090 where: short stacking energy: -259.129 Base-Backbone interact. energy: 0.798 local terms energy: -282.232121 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -80.478 Dist. restrs. and SS energy: -84.600 (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: 254 Temperature: 1.050000 Total energy: -869.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.073231 (E_RNA) where: Base-Base interactions energy: -517.027 where: short stacking energy: -250.525 Base-Backbone interact. energy: 0.697 local terms energy: -266.743502 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -754.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.607099 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -202.254 Base-Backbone interact. energy: -0.459 local terms energy: -240.531234 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: -86.400 (S_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: 254 Temperature: 1.150000 Total energy: -685.784619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.784619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984619 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -182.243 Base-Backbone interact. energy: 1.534 local terms energy: -211.105271 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: -82.800 (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: 254 Temperature: 1.200000 Total energy: -710.117837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.117837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717837 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -184.500 Base-Backbone interact. energy: 0.007 local terms energy: -221.201643 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -614.123364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.523364 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -144.402 Base-Backbone interact. energy: -2.674 local terms energy: -196.961064 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: -84.600 (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: 254 Temperature: 1.300000 Total energy: -611.518398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.518398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918398 (E_RNA) where: Base-Base interactions energy: -333.845 where: short stacking energy: -159.664 Base-Backbone interact. energy: 2.442 local terms energy: -195.515874 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -572.963399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.963399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563399 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -130.897 Base-Backbone interact. energy: 0.543 local terms energy: -182.792583 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -952.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.204114 (E_RNA) where: Base-Base interactions energy: -587.415 where: short stacking energy: -274.152 Base-Backbone interact. energy: -1.437 local terms energy: -277.352012 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -86.400 (S_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: 255 Temperature: 0.950000 Total energy: -962.528379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.528379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.128379 (E_RNA) where: Base-Base interactions energy: -598.560 where: short stacking energy: -282.865 Base-Backbone interact. energy: 4.982 local terms energy: -282.550726 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: -86.400 (S_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: 255 Temperature: 1.000000 Total energy: -905.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.893847 (E_RNA) where: Base-Base interactions energy: -544.730 where: short stacking energy: -250.844 Base-Backbone interact. energy: -1.846 local terms energy: -272.317867 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -865.662506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.662506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.062506 (E_RNA) where: Base-Base interactions energy: -504.645 where: short stacking energy: -235.033 Base-Backbone interact. energy: -0.658 local terms energy: -275.759565 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -812.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.141296 (E_RNA) where: Base-Base interactions energy: -470.800 where: short stacking energy: -227.104 Base-Backbone interact. energy: -0.985 local terms energy: -256.355827 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -84.600 (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: 255 Temperature: 1.150000 Total energy: -698.887206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.887206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487206 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.404 local terms energy: -204.850364 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -86.400 (S_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: 255 Temperature: 1.200000 Total energy: -696.249108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.249108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449108 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -198.271 Base-Backbone interact. energy: -1.827 local terms energy: -213.174161 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: -82.800 (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: 255 Temperature: 1.250000 Total energy: -599.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.982133 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -144.647 Base-Backbone interact. energy: -1.358 local terms energy: -204.241329 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: -81.000 (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: 255 Temperature: 1.300000 Total energy: -619.895408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495408 (E_RNA) where: Base-Base interactions energy: -331.881 where: short stacking energy: -151.504 Base-Backbone interact. energy: 1.150 local terms energy: -202.763640 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -556.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.934648 (E_RNA) where: Base-Base interactions energy: -289.849 where: short stacking energy: -134.629 Base-Backbone interact. energy: 3.698 local terms energy: -183.782818 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -975.282820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.282820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.882820 (E_RNA) where: Base-Base interactions energy: -591.700 where: short stacking energy: -274.640 Base-Backbone interact. energy: 0.001 local terms energy: -297.183119 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -966.639504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.239504 (E_RNA) where: Base-Base interactions energy: -590.443 where: short stacking energy: -263.262 Base-Backbone interact. energy: -1.567 local terms energy: -288.229133 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: -86.400 (S_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: 256 Temperature: 1.000000 Total energy: -923.061213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.061213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.461213 (E_RNA) where: Base-Base interactions energy: -562.856 where: short stacking energy: -258.674 Base-Backbone interact. energy: -0.536 local terms energy: -275.070178 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: -84.600 (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: 256 Temperature: 1.050000 Total energy: -877.905227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.905227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.305227 (E_RNA) where: Base-Base interactions energy: -522.530 where: short stacking energy: -253.973 Base-Backbone interact. energy: -1.373 local terms energy: -269.402194 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -793.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.202477 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -210.158 Base-Backbone interact. energy: -0.603 local terms energy: -263.326725 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -742.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.196932 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -207.544 Base-Backbone interact. energy: 0.004 local terms energy: -222.081238 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -84.600 (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: 256 Temperature: 1.200000 Total energy: -714.939025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.939025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.339025 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.367 local terms energy: -228.099138 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: -84.600 (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: -635.999328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.999328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399328 (E_RNA) where: Base-Base interactions energy: -351.651 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.040 local terms energy: -199.707892 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: -84.600 (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: 256 Temperature: 1.300000 Total energy: -638.299064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.299064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899064 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.465 local terms energy: -208.233000 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -567.375815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775815 (E_RNA) where: Base-Base interactions energy: -291.406 where: short stacking energy: -136.290 Base-Backbone interact. energy: 0.327 local terms energy: -191.697365 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -969.615087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.615087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.015087 (E_RNA) where: Base-Base interactions energy: -592.999 where: short stacking energy: -284.907 Base-Backbone interact. energy: -1.162 local terms energy: -290.854007 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -946.032267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.032267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.232267 (E_RNA) where: Base-Base interactions energy: -578.131 where: short stacking energy: -277.010 Base-Backbone interact. energy: -0.448 local terms energy: -284.653229 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: -82.800 (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: 257 Temperature: 1.000000 Total energy: -924.656577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.656577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.056577 (E_RNA) where: Base-Base interactions energy: -568.432 where: short stacking energy: -248.446 Base-Backbone interact. energy: -0.284 local terms energy: -271.340594 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: -84.600 (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: 257 Temperature: 1.050000 Total energy: -865.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.165671 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -248.988 Base-Backbone interact. energy: -0.184 local terms energy: -265.037795 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: -82.800 (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: 257 Temperature: 1.100000 Total energy: -794.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.759361 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -191.707 Base-Backbone interact. energy: -0.436 local terms energy: -257.627437 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -770.438908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.438908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.838908 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -201.650 Base-Backbone interact. energy: -0.342 local terms energy: -224.161853 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: -84.600 (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: 257 Temperature: 1.200000 Total energy: -709.263449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.863449 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -186.116 Base-Backbone interact. energy: -0.517 local terms energy: -210.548809 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -636.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985715 (E_RNA) where: Base-Base interactions energy: -338.824 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.228 local terms energy: -212.934135 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: -84.600 (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: 257 Temperature: 1.300000 Total energy: -607.943955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343955 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.508 local terms energy: -200.826535 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -552.483571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883571 (E_RNA) where: Base-Base interactions energy: -267.752 where: short stacking energy: -121.183 Base-Backbone interact. energy: -0.012 local terms energy: -200.119549 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -958.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.368731 (E_RNA) where: Base-Base interactions energy: -578.725 where: short stacking energy: -269.639 Base-Backbone interact. energy: -0.425 local terms energy: -295.218615 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -79.327 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -941.647590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.647590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.247590 (E_RNA) where: Base-Base interactions energy: -555.787 where: short stacking energy: -254.464 Base-Backbone interact. energy: -2.435 local terms energy: -297.024993 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: -86.400 (S_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: 258 Temperature: 1.000000 Total energy: -918.793626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.793626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.393626 (E_RNA) where: Base-Base interactions energy: -563.856 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.301 local terms energy: -268.235995 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -877.937183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.937183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.537183 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -247.805 Base-Backbone interact. energy: 2.870 local terms energy: -283.317679 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -86.400 (S_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: 258 Temperature: 1.100000 Total energy: -806.312056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.912056 (E_RNA) where: Base-Base interactions energy: -468.712 where: short stacking energy: -227.228 Base-Backbone interact. energy: -0.708 local terms energy: -250.492013 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -757.456876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.456876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.656876 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -210.282 Base-Backbone interact. energy: 2.208 local terms energy: -251.162076 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: -82.800 (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: 258 Temperature: 1.200000 Total energy: -679.871882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.871882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471882 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -178.251 Base-Backbone interact. energy: -1.990 local terms energy: -220.299593 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -717.070591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.070591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.670591 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -191.885 Base-Backbone interact. energy: -0.657 local terms energy: -215.699630 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -86.400 (S_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: 258 Temperature: 1.300000 Total energy: -580.405286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.005286 (E_RNA) where: Base-Base interactions energy: -298.096 where: short stacking energy: -139.453 Base-Backbone interact. energy: 1.381 local terms energy: -197.290660 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: -86.400 (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: 258 Temperature: 1.350000 Total energy: -568.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514755 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -136.751 Base-Backbone interact. energy: 1.460 local terms energy: -171.335346 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -965.596203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.596203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.996203 (E_RNA) where: Base-Base interactions energy: -582.969 where: short stacking energy: -277.441 Base-Backbone interact. energy: -1.097 local terms energy: -296.929956 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: -84.600 (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: 259 Temperature: 0.950000 Total energy: -934.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.529070 (E_RNA) where: Base-Base interactions energy: -559.382 where: short stacking energy: -250.177 Base-Backbone interact. energy: -2.141 local terms energy: -287.006507 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -934.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.236778 (E_RNA) where: Base-Base interactions energy: -569.712 where: short stacking energy: -270.640 Base-Backbone interact. energy: -0.249 local terms energy: -278.276387 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -865.279005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.279005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.679005 (E_RNA) where: Base-Base interactions energy: -521.414 where: short stacking energy: -232.440 Base-Backbone interact. energy: -3.565 local terms energy: -255.699474 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -807.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.566798 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -222.024 Base-Backbone interact. energy: -1.747 local terms energy: -231.579703 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: -82.800 (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: 259 Temperature: 1.150000 Total energy: -788.756105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.756105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.356105 (E_RNA) where: Base-Base interactions energy: -473.375 where: short stacking energy: -219.653 Base-Backbone interact. energy: -2.285 local terms energy: -226.696007 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: -86.400 (S_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: 259 Temperature: 1.200000 Total energy: -684.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332601 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -175.956 Base-Backbone interact. energy: 0.983 local terms energy: -229.014103 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: -84.600 (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: 259 Temperature: 1.250000 Total energy: -674.721789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.721789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921789 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.411 local terms energy: -209.120642 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -585.910792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.310792 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -135.466 Base-Backbone interact. energy: -1.039 local terms energy: -193.429053 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: -84.600 (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: 259 Temperature: 1.350000 Total energy: -557.290060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.490060 (E_RNA) where: Base-Base interactions energy: -282.747 where: short stacking energy: -123.875 Base-Backbone interact. energy: -1.090 local terms energy: -190.652839 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: -82.800 (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: 260 Temperature: 0.900000 Total energy: -949.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.874948 (E_RNA) where: Base-Base interactions energy: -571.556 where: short stacking energy: -269.869 Base-Backbone interact. energy: -1.155 local terms energy: -290.164382 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -77.353 Dist. restrs. and SS energy: -86.400 (S_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: 260 Temperature: 0.950000 Total energy: -928.074670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.074670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.474670 (E_RNA) where: Base-Base interactions energy: -556.329 where: short stacking energy: -259.108 Base-Backbone interact. energy: -0.565 local terms energy: -286.580783 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -932.127036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.127036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.527036 (E_RNA) where: Base-Base interactions energy: -575.013 where: short stacking energy: -260.870 Base-Backbone interact. energy: -0.741 local terms energy: -271.772998 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: -84.600 (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: 260 Temperature: 1.050000 Total energy: -877.035408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.035408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.635408 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -238.349 Base-Backbone interact. energy: -0.791 local terms energy: -259.317311 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: -86.400 (S_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: 260 Temperature: 1.100000 Total energy: -814.496609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.496609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096609 (E_RNA) where: Base-Base interactions energy: -472.355 where: short stacking energy: -206.196 Base-Backbone interact. energy: -1.031 local terms energy: -254.710825 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -759.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.585783 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -204.169 Base-Backbone interact. energy: -1.353 local terms energy: -230.948077 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -680.442655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.442655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.042655 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -184.902 Base-Backbone interact. energy: -0.328 local terms energy: -177.059109 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -605.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695776 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.453 local terms energy: -182.950264 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: -84.600 (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: 260 Temperature: 1.300000 Total energy: -584.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783448 (E_RNA) where: Base-Base interactions energy: -297.767 where: short stacking energy: -138.387 Base-Backbone interact. energy: 1.216 local terms energy: -201.232849 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -565.433773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433773 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -144.167 Base-Backbone interact. energy: 0.416 local terms energy: -170.723041 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: -81.000 (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: 261 Temperature: 0.900000 Total energy: -963.511957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.511957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.111957 (E_RNA) where: Base-Base interactions energy: -575.344 where: short stacking energy: -276.341 Base-Backbone interact. energy: -0.466 local terms energy: -301.301304 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: -86.400 (S_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: 261 Temperature: 0.950000 Total energy: -923.767963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.767963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.367963 (E_RNA) where: Base-Base interactions energy: -556.649 where: short stacking energy: -241.366 Base-Backbone interact. energy: -1.502 local terms energy: -279.216840 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: -86.400 (S_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: 261 Temperature: 1.000000 Total energy: -911.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.854046 (E_RNA) where: Base-Base interactions energy: -561.926 where: short stacking energy: -265.075 Base-Backbone interact. energy: -1.396 local terms energy: -261.531673 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -885.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.250353 (E_RNA) where: Base-Base interactions energy: -532.342 where: short stacking energy: -244.692 Base-Backbone interact. energy: -0.318 local terms energy: -269.591146 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: -82.800 (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: 261 Temperature: 1.100000 Total energy: -793.163252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.163252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.763252 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -220.629 Base-Backbone interact. energy: 0.461 local terms energy: -253.311634 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -762.011368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.011368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.611368 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -211.134 Base-Backbone interact. energy: -0.326 local terms energy: -235.620368 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -697.894241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.894241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494241 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -186.138 Base-Backbone interact. energy: -0.143 local terms energy: -213.764717 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: -86.400 (S_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: -626.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.153062 (E_RNA) where: Base-Base interactions energy: -339.320 where: short stacking energy: -163.534 Base-Backbone interact. energy: 0.529 local terms energy: -203.362109 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: -84.600 (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: 261 Temperature: 1.300000 Total energy: -595.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.804541 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -130.753 Base-Backbone interact. energy: 1.530 local terms energy: -181.273261 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -544.089878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489878 (E_RNA) where: Base-Base interactions energy: -278.115 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.006 local terms energy: -181.368752 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -951.535922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.535922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.135922 (E_RNA) where: Base-Base interactions energy: -573.720 where: short stacking energy: -272.575 Base-Backbone interact. energy: -0.610 local terms energy: -290.806112 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: -86.400 (S_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: 262 Temperature: 0.950000 Total energy: -949.449612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.449612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.049612 (E_RNA) where: Base-Base interactions energy: -575.468 where: short stacking energy: -276.511 Base-Backbone interact. energy: 1.811 local terms energy: -289.393057 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: -86.400 (S_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: -924.840363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.840363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.240363 (E_RNA) where: Base-Base interactions energy: -572.130 where: short stacking energy: -262.037 Base-Backbone interact. energy: -0.041 local terms energy: -268.069209 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: -84.600 (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: 262 Temperature: 1.050000 Total energy: -849.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.094475 (E_RNA) where: Base-Base interactions energy: -498.736 where: short stacking energy: -241.529 Base-Backbone interact. energy: -1.077 local terms energy: -265.281414 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -807.006130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.006130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.606130 (E_RNA) where: Base-Base interactions energy: -482.718 where: short stacking energy: -230.350 Base-Backbone interact. energy: -0.243 local terms energy: -237.645264 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -798.126683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.126683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.726683 (E_RNA) where: Base-Base interactions energy: -473.329 where: short stacking energy: -225.784 Base-Backbone interact. energy: -0.229 local terms energy: -238.168477 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -86.400 (S_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: 262 Temperature: 1.200000 Total energy: -710.698742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.098742 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -190.419 Base-Backbone interact. energy: -2.169 local terms energy: -224.279886 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: -84.600 (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: 262 Temperature: 1.250000 Total energy: -635.007573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.007573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407573 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.273 local terms energy: -190.516400 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: -84.600 (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: 262 Temperature: 1.300000 Total energy: -620.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194080 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -163.057 Base-Backbone interact. energy: 1.739 local terms energy: -189.995337 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -555.906775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306775 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -121.613 Base-Backbone interact. energy: 0.278 local terms energy: -178.068156 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -961.141421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.141421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.741421 (E_RNA) where: Base-Base interactions energy: -581.329 where: short stacking energy: -289.362 Base-Backbone interact. energy: -1.754 local terms energy: -291.658362 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -86.400 (S_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: 263 Temperature: 0.950000 Total energy: -928.215464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.215464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.615464 (E_RNA) where: Base-Base interactions energy: -562.666 where: short stacking energy: -265.847 Base-Backbone interact. energy: 2.092 local terms energy: -283.041212 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: -84.600 (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: 263 Temperature: 1.000000 Total energy: -919.070840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.070840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.470840 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -249.220 Base-Backbone interact. energy: -0.261 local terms energy: -290.974614 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: -84.600 (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: 263 Temperature: 1.050000 Total energy: -837.949185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.949185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.549185 (E_RNA) where: Base-Base interactions energy: -492.726 where: short stacking energy: -233.777 Base-Backbone interact. energy: -1.838 local terms energy: -256.985447 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -838.889763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.889763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.489763 (E_RNA) where: Base-Base interactions energy: -486.279 where: short stacking energy: -225.518 Base-Backbone interact. energy: 1.286 local terms energy: -267.495830 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -792.100181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.100181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.700181 (E_RNA) where: Base-Base interactions energy: -462.074 where: short stacking energy: -203.382 Base-Backbone interact. energy: 0.254 local terms energy: -243.880412 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: -86.400 (S_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: 263 Temperature: 1.200000 Total energy: -742.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.799753 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -198.404 Base-Backbone interact. energy: -1.090 local terms energy: -238.060519 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -86.400 (S_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: -613.190853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590853 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -163.519 Base-Backbone interact. energy: -2.053 local terms energy: -184.409108 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: -84.600 (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: 263 Temperature: 1.300000 Total energy: -592.719247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719247 (E_RNA) where: Base-Base interactions energy: -313.743 where: short stacking energy: -148.939 Base-Backbone interact. energy: 1.281 local terms energy: -199.257191 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: -81.000 (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: 263 Temperature: 1.350000 Total energy: -560.316861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916861 (E_RNA) where: Base-Base interactions energy: -269.513 where: short stacking energy: -114.919 Base-Backbone interact. energy: -0.039 local terms energy: -204.364256 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -963.026182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.026182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.626182 (E_RNA) where: Base-Base interactions energy: -578.181 where: short stacking energy: -267.351 Base-Backbone interact. energy: -0.155 local terms energy: -298.289691 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -86.400 (S_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: 264 Temperature: 0.950000 Total energy: -961.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.723973 (E_RNA) where: Base-Base interactions energy: -578.768 where: short stacking energy: -255.537 Base-Backbone interact. energy: -0.643 local terms energy: -295.312329 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -80.294 Dist. restrs. and SS energy: -86.400 (S_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: 264 Temperature: 1.000000 Total energy: -926.305675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.305675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.905675 (E_RNA) where: Base-Base interactions energy: -555.568 where: short stacking energy: -263.362 Base-Backbone interact. energy: 1.789 local terms energy: -286.126554 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -852.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.197490 (E_RNA) where: Base-Base interactions energy: -519.275 where: short stacking energy: -230.870 Base-Backbone interact. energy: 1.587 local terms energy: -248.509808 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -805.067532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.067532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.667532 (E_RNA) where: Base-Base interactions energy: -461.272 where: short stacking energy: -215.973 Base-Backbone interact. energy: 1.603 local terms energy: -258.997877 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -777.000843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.000843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.600843 (E_RNA) where: Base-Base interactions energy: -449.954 where: short stacking energy: -195.487 Base-Backbone interact. energy: -0.417 local terms energy: -240.229063 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -86.400 (S_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: 264 Temperature: 1.200000 Total energy: -730.327457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.927457 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -191.383 Base-Backbone interact. energy: -1.648 local terms energy: -233.905906 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -86.400 (S_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: -617.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171364 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.443 local terms energy: -189.640723 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: -81.000 (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: 264 Temperature: 1.300000 Total energy: -586.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.299316 (E_RNA) where: Base-Base interactions energy: -310.346 where: short stacking energy: -151.295 Base-Backbone interact. energy: 1.773 local terms energy: -193.725649 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: -84.600 (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: 264 Temperature: 1.350000 Total energy: -538.995205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595205 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -115.841 Base-Backbone interact. energy: 0.532 local terms energy: -179.000298 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -964.381518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.381518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.581518 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -267.575 Base-Backbone interact. energy: -0.064 local terms energy: -300.432669 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -969.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.445294 (E_RNA) where: Base-Base interactions energy: -590.842 where: short stacking energy: -264.405 Base-Backbone interact. energy: 0.114 local terms energy: -293.717282 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: -84.600 (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: 265 Temperature: 1.000000 Total energy: -925.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.200020 (E_RNA) where: Base-Base interactions energy: -556.601 where: short stacking energy: -254.081 Base-Backbone interact. energy: -0.479 local terms energy: -284.120056 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: -84.600 (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: 265 Temperature: 1.050000 Total energy: -850.160946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.160946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.760946 (E_RNA) where: Base-Base interactions energy: -491.532 where: short stacking energy: -230.384 Base-Backbone interact. energy: -0.983 local terms energy: -271.246091 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -780.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.838020 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -224.276 Base-Backbone interact. energy: 0.985 local terms energy: -245.815186 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: -81.000 (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: 265 Temperature: 1.150000 Total energy: -796.623672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.623672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.023672 (E_RNA) where: Base-Base interactions energy: -471.323 where: short stacking energy: -231.102 Base-Backbone interact. energy: 2.128 local terms energy: -242.828817 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: -84.600 (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: 265 Temperature: 1.200000 Total energy: -728.099716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.099716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.699716 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -200.329 Base-Backbone interact. energy: -0.610 local terms energy: -213.048902 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -86.400 (S_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: -610.166400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366400 (E_RNA) where: Base-Base interactions energy: -322.263 where: short stacking energy: -152.768 Base-Backbone interact. energy: -2.573 local terms energy: -202.530360 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -587.680121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080121 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -151.346 Base-Backbone interact. energy: -1.115 local terms energy: -176.854254 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: -84.600 (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: 265 Temperature: 1.350000 Total energy: -531.713419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.713419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113419 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -106.202 Base-Backbone interact. energy: 2.648 local terms energy: -182.774945 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -967.275927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.275927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.675927 (E_RNA) where: Base-Base interactions energy: -590.974 where: short stacking energy: -263.595 Base-Backbone interact. energy: -0.791 local terms energy: -290.911420 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -946.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.445284 (E_RNA) where: Base-Base interactions energy: -574.872 where: short stacking energy: -261.287 Base-Backbone interact. energy: -0.686 local terms energy: -284.887287 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -86.400 (S_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: 266 Temperature: 1.000000 Total energy: -927.405269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.005269 (E_RNA) where: Base-Base interactions energy: -555.418 where: short stacking energy: -266.164 Base-Backbone interact. energy: -0.076 local terms energy: -285.511408 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -81.474 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -844.910988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.910988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.510988 (E_RNA) where: Base-Base interactions energy: -504.789 where: short stacking energy: -233.229 Base-Backbone interact. energy: -0.053 local terms energy: -253.669913 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -803.709018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.709018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.109018 (E_RNA) where: Base-Base interactions energy: -476.231 where: short stacking energy: -232.259 Base-Backbone interact. energy: -1.158 local terms energy: -241.719814 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: -84.600 (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: 266 Temperature: 1.150000 Total energy: -789.062368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.262368 (E_RNA) where: Base-Base interactions energy: -466.439 where: short stacking energy: -220.710 Base-Backbone interact. energy: -0.973 local terms energy: -238.850532 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: -82.800 (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: 266 Temperature: 1.200000 Total energy: -743.307567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.307567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.907567 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -201.388 Base-Backbone interact. energy: -0.361 local terms energy: -217.412667 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -86.400 (S_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: -619.619679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.619679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019679 (E_RNA) where: Base-Base interactions energy: -328.981 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.468 local terms energy: -205.570234 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: -84.600 (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: 266 Temperature: 1.300000 Total energy: -554.165157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.565157 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -143.853 Base-Backbone interact. energy: 4.139 local terms energy: -170.705692 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -565.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081148 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -144.319 Base-Backbone interact. energy: 2.023 local terms energy: -164.859253 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -949.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.848997 (E_RNA) where: Base-Base interactions energy: -581.819 where: short stacking energy: -262.287 Base-Backbone interact. energy: -1.172 local terms energy: -279.858578 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -86.400 (S_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: 267 Temperature: 0.950000 Total energy: -951.417309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.417309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.017309 (E_RNA) where: Base-Base interactions energy: -578.898 where: short stacking energy: -274.265 Base-Backbone interact. energy: -0.439 local terms energy: -285.680339 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -86.400 (S_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: 267 Temperature: 1.000000 Total energy: -928.529941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.129941 (E_RNA) where: Base-Base interactions energy: -570.362 where: short stacking energy: -277.968 Base-Backbone interact. energy: -0.408 local terms energy: -271.360373 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -852.326016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.326016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.726016 (E_RNA) where: Base-Base interactions energy: -508.878 where: short stacking energy: -227.798 Base-Backbone interact. energy: 1.316 local terms energy: -260.164043 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: -84.600 (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: 267 Temperature: 1.100000 Total energy: -789.955015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.555015 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -220.343 Base-Backbone interact. energy: 0.202 local terms energy: -258.792296 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -819.215869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.215869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.615869 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -234.376 Base-Backbone interact. energy: -1.024 local terms energy: -242.801816 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: -84.600 (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: 267 Temperature: 1.200000 Total energy: -717.838724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.838724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.438724 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -182.179 Base-Backbone interact. energy: -1.014 local terms energy: -218.399891 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -579.117240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317240 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -138.525 Base-Backbone interact. energy: 1.441 local terms energy: -190.165907 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: -82.800 (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: 267 Temperature: 1.300000 Total energy: -574.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862434 (E_RNA) where: Base-Base interactions energy: -307.439 where: short stacking energy: -151.272 Base-Backbone interact. energy: -2.621 local terms energy: -179.802656 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -620.703812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.703812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703812 (E_RNA) where: Base-Base interactions energy: -361.276 where: short stacking energy: -156.996 Base-Backbone interact. energy: -1.050 local terms energy: -177.377640 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -982.047403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.047403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.447403 (E_RNA) where: Base-Base interactions energy: -594.613 where: short stacking energy: -281.147 Base-Backbone interact. energy: -1.600 local terms energy: -301.234207 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 0.950000 Total energy: -952.036833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.036833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.436833 (E_RNA) where: Base-Base interactions energy: -569.526 where: short stacking energy: -261.643 Base-Backbone interact. energy: -3.081 local terms energy: -294.830025 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.000000 Total energy: -922.676686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.676686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.076686 (E_RNA) where: Base-Base interactions energy: -554.055 where: short stacking energy: -247.533 Base-Backbone interact. energy: -1.934 local terms energy: -282.087934 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.050000 Total energy: -858.477807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.877807 (E_RNA) where: Base-Base interactions energy: -510.088 where: short stacking energy: -247.008 Base-Backbone interact. energy: -0.578 local terms energy: -263.212056 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.100000 Total energy: -814.099605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.099605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.499605 (E_RNA) where: Base-Base interactions energy: -467.030 where: short stacking energy: -218.122 Base-Backbone interact. energy: -0.058 local terms energy: -262.411218 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.150000 Total energy: -781.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430545 (E_RNA) where: Base-Base interactions energy: -462.278 where: short stacking energy: -224.898 Base-Backbone interact. energy: -0.715 local terms energy: -233.437012 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.200000 Total energy: -698.424487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.424487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024487 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -176.810 Base-Backbone interact. energy: -1.047 local terms energy: -215.167088 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -595.616365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016365 (E_RNA) where: Base-Base interactions energy: -321.875 where: short stacking energy: -132.067 Base-Backbone interact. energy: 4.006 local terms energy: -193.147249 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -582.103239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503239 (E_RNA) where: Base-Base interactions energy: -309.824 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.158 local terms energy: -187.836602 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: -84.600 (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: 268 Temperature: 1.350000 Total energy: -568.097835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.497835 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -121.687 Base-Backbone interact. energy: -1.130 local terms energy: -208.808967 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -963.606181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.606181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.006181 (E_RNA) where: Base-Base interactions energy: -579.452 where: short stacking energy: -269.337 Base-Backbone interact. energy: -0.892 local terms energy: -298.662917 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -84.600 (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: 269 Temperature: 0.950000 Total energy: -941.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.108007 (E_RNA) where: Base-Base interactions energy: -571.502 where: short stacking energy: -260.830 Base-Backbone interact. energy: 3.706 local terms energy: -289.312330 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: -84.600 (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: 269 Temperature: 1.000000 Total energy: -912.314616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.314616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.714616 (E_RNA) where: Base-Base interactions energy: -558.500 where: short stacking energy: -252.222 Base-Backbone interact. energy: -0.462 local terms energy: -268.752115 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: -84.600 (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: 269 Temperature: 1.050000 Total energy: -820.339918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.339918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.739918 (E_RNA) where: Base-Base interactions energy: -490.942 where: short stacking energy: -233.391 Base-Backbone interact. energy: -0.606 local terms energy: -244.192232 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -832.146303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.146303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.746303 (E_RNA) where: Base-Base interactions energy: -479.539 where: short stacking energy: -217.560 Base-Backbone interact. energy: -0.910 local terms energy: -265.296975 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: -86.400 (S_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: 269 Temperature: 1.150000 Total energy: -721.674214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.674214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.274214 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -189.687 Base-Backbone interact. energy: -0.674 local terms energy: -224.090341 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -86.400 (S_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: 269 Temperature: 1.200000 Total energy: -751.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.103064 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -205.215 Base-Backbone interact. energy: -0.997 local terms energy: -228.515442 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -588.348681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348681 (E_RNA) where: Base-Base interactions energy: -328.937 where: short stacking energy: -157.679 Base-Backbone interact. energy: 6.085 local terms energy: -184.496300 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: -81.000 (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: 269 Temperature: 1.300000 Total energy: -592.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977760 (E_RNA) where: Base-Base interactions energy: -331.415 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.274 local terms energy: -176.836820 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: -84.600 (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: 269 Temperature: 1.350000 Total energy: -565.523164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923164 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -121.309 Base-Backbone interact. energy: 0.316 local terms energy: -179.353590 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -979.169058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.169058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.569058 (E_RNA) where: Base-Base interactions energy: -600.300 where: short stacking energy: -291.882 Base-Backbone interact. energy: 0.173 local terms energy: -294.441904 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: -84.600 (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: 270 Temperature: 0.950000 Total energy: -934.575963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.575963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.975963 (E_RNA) where: Base-Base interactions energy: -569.059 where: short stacking energy: -264.969 Base-Backbone interact. energy: -0.637 local terms energy: -280.280178 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: -84.600 (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: 270 Temperature: 1.000000 Total energy: -917.938285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.938285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.138285 (E_RNA) where: Base-Base interactions energy: -569.427 where: short stacking energy: -275.072 Base-Backbone interact. energy: 0.205 local terms energy: -265.915502 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: -82.800 (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: 270 Temperature: 1.050000 Total energy: -855.468570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.468570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.068570 (E_RNA) where: Base-Base interactions energy: -497.131 where: short stacking energy: -250.208 Base-Backbone interact. energy: 0.415 local terms energy: -272.352845 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -861.658826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.258826 (E_RNA) where: Base-Base interactions energy: -515.396 where: short stacking energy: -243.952 Base-Backbone interact. energy: 0.015 local terms energy: -259.877458 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: -86.400 (S_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: 270 Temperature: 1.150000 Total energy: -718.932270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.332270 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -197.131 Base-Backbone interact. energy: -1.071 local terms energy: -201.297338 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: -84.600 (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: 270 Temperature: 1.200000 Total energy: -755.407909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.407909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.807909 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.186 local terms energy: -224.699158 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: -84.600 (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: 270 Temperature: 1.250000 Total energy: -587.630847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.030847 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -146.143 Base-Backbone interact. energy: 3.987 local terms energy: -187.194103 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -621.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675661 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -141.511 Base-Backbone interact. energy: -1.774 local terms energy: -199.003787 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: -84.600 (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: 270 Temperature: 1.350000 Total energy: -567.225227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625227 (E_RNA) where: Base-Base interactions energy: -296.773 where: short stacking energy: -123.514 Base-Backbone interact. energy: 1.706 local terms energy: -187.558131 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -955.935772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.935772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.535772 (E_RNA) where: Base-Base interactions energy: -558.882 where: short stacking energy: -266.178 Base-Backbone interact. energy: 1.700 local terms energy: -312.354634 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -52.976 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -945.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.751137 (E_RNA) where: Base-Base interactions energy: -572.851 where: short stacking energy: -251.578 Base-Backbone interact. energy: -0.673 local terms energy: -287.226485 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: -84.600 (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: 271 Temperature: 1.000000 Total energy: -924.857900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.857900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.457900 (E_RNA) where: Base-Base interactions energy: -549.755 where: short stacking energy: -262.249 Base-Backbone interact. energy: -0.439 local terms energy: -288.263808 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -886.201398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.201398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.601398 (E_RNA) where: Base-Base interactions energy: -532.560 where: short stacking energy: -253.386 Base-Backbone interact. energy: 4.173 local terms energy: -273.214682 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: -84.600 (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: 271 Temperature: 1.100000 Total energy: -848.975270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.975270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.575270 (E_RNA) where: Base-Base interactions energy: -500.573 where: short stacking energy: -240.739 Base-Backbone interact. energy: -0.905 local terms energy: -261.097582 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -808.627338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.627338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.027338 (E_RNA) where: Base-Base interactions energy: -477.046 where: short stacking energy: -224.674 Base-Backbone interact. energy: -0.790 local terms energy: -246.190602 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: -84.600 (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: 271 Temperature: 1.200000 Total energy: -709.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.758404 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -190.989 Base-Backbone interact. energy: -0.929 local terms energy: -209.591884 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -629.205588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.205588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605588 (E_RNA) where: Base-Base interactions energy: -333.926 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.467 local terms energy: -210.213142 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: -84.600 (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: 271 Temperature: 1.300000 Total energy: -588.548818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.948818 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.213 local terms energy: -198.263347 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: -84.600 (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: 271 Temperature: 1.350000 Total energy: -563.786798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.186798 (E_RNA) where: Base-Base interactions energy: -292.160 where: short stacking energy: -113.206 Base-Backbone interact. energy: 3.998 local terms energy: -191.025190 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -957.173070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.173070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.373070 (E_RNA) where: Base-Base interactions energy: -587.171 where: short stacking energy: -272.245 Base-Backbone interact. energy: -0.466 local terms energy: -286.735782 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -929.523879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.523879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.123879 (E_RNA) where: Base-Base interactions energy: -555.069 where: short stacking energy: -259.987 Base-Backbone interact. energy: 1.523 local terms energy: -289.577468 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -895.037108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.037108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.437108 (E_RNA) where: Base-Base interactions energy: -539.325 where: short stacking energy: -242.355 Base-Backbone interact. energy: -0.054 local terms energy: -271.057880 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -84.600 (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: 272 Temperature: 1.050000 Total energy: -848.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.533209 (E_RNA) where: Base-Base interactions energy: -514.014 where: short stacking energy: -235.276 Base-Backbone interact. energy: -1.222 local terms energy: -247.297317 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -844.549563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.549563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149563 (E_RNA) where: Base-Base interactions energy: -488.078 where: short stacking energy: -230.650 Base-Backbone interact. energy: -0.170 local terms energy: -269.901189 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -770.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.921628 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -203.828 Base-Backbone interact. energy: -0.691 local terms energy: -250.142957 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -696.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665686 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -184.259 Base-Backbone interact. energy: -0.536 local terms energy: -217.417438 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -592.339058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939058 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -150.474 Base-Backbone interact. energy: -1.913 local terms energy: -186.627369 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: -86.400 (S_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: 272 Temperature: 1.300000 Total energy: -591.420360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020360 (E_RNA) where: Base-Base interactions energy: -331.967 where: short stacking energy: -138.058 Base-Backbone interact. energy: -1.136 local terms energy: -171.916956 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: -86.400 (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: 272 Temperature: 1.350000 Total energy: -563.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074417 (E_RNA) where: Base-Base interactions energy: -305.170 where: short stacking energy: -139.459 Base-Backbone interact. energy: 1.317 local terms energy: -177.221287 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -952.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.959636 (E_RNA) where: Base-Base interactions energy: -568.759 where: short stacking energy: -267.660 Base-Backbone interact. energy: -0.313 local terms energy: -296.887847 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -952.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.700269 (E_RNA) where: Base-Base interactions energy: -582.094 where: short stacking energy: -282.158 Base-Backbone interact. energy: -1.299 local terms energy: -282.307443 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -78.694 Dist. restrs. and SS energy: -86.400 (S_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: 273 Temperature: 1.000000 Total energy: -895.504418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.504418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.104418 (E_RNA) where: Base-Base interactions energy: -530.347 where: short stacking energy: -247.411 Base-Backbone interact. energy: -0.625 local terms energy: -278.133115 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: -86.400 (S_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: 273 Temperature: 1.050000 Total energy: -875.477867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.477867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.077867 (E_RNA) where: Base-Base interactions energy: -534.909 where: short stacking energy: -249.166 Base-Backbone interact. energy: -0.249 local terms energy: -253.919720 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: -86.400 (S_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: 273 Temperature: 1.100000 Total energy: -808.619364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.619364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.619364 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -230.936 Base-Backbone interact. energy: 1.219 local terms energy: -261.133498 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: -81.000 (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: 273 Temperature: 1.150000 Total energy: -740.682614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.682614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.282614 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -215.989 Base-Backbone interact. energy: 2.172 local terms energy: -234.411063 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: -86.400 (S_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: 273 Temperature: 1.200000 Total energy: -668.244681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.244681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844681 (E_RNA) where: Base-Base interactions energy: -359.316 where: short stacking energy: -170.832 Base-Backbone interact. energy: -1.456 local terms energy: -221.072940 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -86.400 (S_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: 273 Temperature: 1.250000 Total energy: -633.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.014263 (E_RNA) where: Base-Base interactions energy: -335.899 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.432 local terms energy: -212.683158 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: -84.600 (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: 273 Temperature: 1.300000 Total energy: -592.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.051153 (E_RNA) where: Base-Base interactions energy: -320.983 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.774 local terms energy: -184.294677 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: -86.400 (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: 273 Temperature: 1.350000 Total energy: -571.674723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874723 (E_RNA) where: Base-Base interactions energy: -296.599 where: short stacking energy: -148.064 Base-Backbone interact. energy: 2.195 local terms energy: -194.471012 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -950.526207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.526207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.126207 (E_RNA) where: Base-Base interactions energy: -580.807 where: short stacking energy: -271.849 Base-Backbone interact. energy: -1.070 local terms energy: -282.249232 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -86.400 (S_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: 274 Temperature: 0.950000 Total energy: -937.175556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.175556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.775556 (E_RNA) where: Base-Base interactions energy: -559.866 where: short stacking energy: -252.311 Base-Backbone interact. energy: -0.252 local terms energy: -290.658149 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -893.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.001007 (E_RNA) where: Base-Base interactions energy: -568.904 where: short stacking energy: -242.978 Base-Backbone interact. energy: -1.099 local terms energy: -238.998196 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: -84.600 (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: 274 Temperature: 1.050000 Total energy: -897.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.459254 (E_RNA) where: Base-Base interactions energy: -542.091 where: short stacking energy: -251.768 Base-Backbone interact. energy: -0.975 local terms energy: -269.392543 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: -84.600 (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: 274 Temperature: 1.100000 Total energy: -799.991143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.191143 (E_RNA) where: Base-Base interactions energy: -464.320 where: short stacking energy: -211.529 Base-Backbone interact. energy: -0.040 local terms energy: -252.830672 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: -82.800 (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: 274 Temperature: 1.150000 Total energy: -761.448422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.448422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048422 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -221.632 Base-Backbone interact. energy: -0.410 local terms energy: -237.771882 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: -86.400 (S_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: 274 Temperature: 1.200000 Total energy: -662.376928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.376928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776928 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -198.489 Base-Backbone interact. energy: -0.307 local terms energy: -205.500132 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -626.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489488 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -166.628 Base-Backbone interact. energy: 3.106 local terms energy: -188.488491 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: -86.400 (S_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: 274 Temperature: 1.300000 Total energy: -589.236758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.436758 (E_RNA) where: Base-Base interactions energy: -302.887 where: short stacking energy: -131.816 Base-Backbone interact. energy: -1.000 local terms energy: -202.549454 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -590.586360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986360 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -137.465 Base-Backbone interact. energy: 1.178 local terms energy: -186.769000 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -948.812053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.812053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.412053 (E_RNA) where: Base-Base interactions energy: -584.797 where: short stacking energy: -278.211 Base-Backbone interact. energy: -1.772 local terms energy: -275.843005 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: -86.400 (S_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: -922.662861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.662861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.262861 (E_RNA) where: Base-Base interactions energy: -539.582 where: short stacking energy: -243.559 Base-Backbone interact. energy: -1.113 local terms energy: -295.567659 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -875.390155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.390155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.590155 (E_RNA) where: Base-Base interactions energy: -540.928 where: short stacking energy: -237.220 Base-Backbone interact. energy: 0.827 local terms energy: -252.489217 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -82.800 (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: 275 Temperature: 1.050000 Total energy: -891.001585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.001585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.601585 (E_RNA) where: Base-Base interactions energy: -541.826 where: short stacking energy: -261.988 Base-Backbone interact. energy: 0.580 local terms energy: -263.354994 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: -86.400 (S_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: 275 Temperature: 1.100000 Total energy: -818.342428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.342428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.942428 (E_RNA) where: Base-Base interactions energy: -470.873 where: short stacking energy: -228.937 Base-Backbone interact. energy: -0.370 local terms energy: -260.699744 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: -86.400 (S_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: 275 Temperature: 1.150000 Total energy: -708.474463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.474463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.874463 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -201.283 Base-Backbone interact. energy: 0.624 local terms energy: -227.975384 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: -84.600 (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: 275 Temperature: 1.200000 Total energy: -714.155634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.155634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.355634 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -205.721 Base-Backbone interact. energy: -0.990 local terms energy: -215.706228 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: -82.800 (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: 275 Temperature: 1.250000 Total energy: -667.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411131 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -180.228 Base-Backbone interact. energy: -0.050 local terms energy: -208.600472 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -601.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576567 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -155.351 Base-Backbone interact. energy: 1.049 local terms energy: -185.522408 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: -86.400 (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: 275 Temperature: 1.350000 Total energy: -550.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.644124 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.579 local terms energy: -160.700267 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -947.754336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.754336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.354336 (E_RNA) where: Base-Base interactions energy: -572.657 where: short stacking energy: -265.538 Base-Backbone interact. energy: -0.462 local terms energy: -288.235983 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: -86.400 (S_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: 276 Temperature: 0.950000 Total energy: -964.783148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.783148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.183148 (E_RNA) where: Base-Base interactions energy: -590.702 where: short stacking energy: -280.021 Base-Backbone interact. energy: 1.164 local terms energy: -290.645161 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: -84.600 (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: 276 Temperature: 1.000000 Total energy: -885.603032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.603032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.803032 (E_RNA) where: Base-Base interactions energy: -540.467 where: short stacking energy: -243.841 Base-Backbone interact. energy: -0.183 local terms energy: -262.153196 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -82.800 (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: 276 Temperature: 1.050000 Total energy: -884.014482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.014482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.614482 (E_RNA) where: Base-Base interactions energy: -522.643 where: short stacking energy: -242.146 Base-Backbone interact. energy: -0.281 local terms energy: -274.690372 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -830.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.062623 (E_RNA) where: Base-Base interactions energy: -491.682 where: short stacking energy: -221.498 Base-Backbone interact. energy: -0.061 local terms energy: -252.319775 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: -86.400 (S_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: 276 Temperature: 1.150000 Total energy: -702.618093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.018093 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -197.013 Base-Backbone interact. energy: -0.653 local terms energy: -223.200606 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: -84.600 (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: 276 Temperature: 1.200000 Total energy: -714.287459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.287459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.887459 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.791 local terms energy: -226.812293 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: -86.400 (S_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: 276 Temperature: 1.250000 Total energy: -636.503846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.503846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103846 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -152.529 Base-Backbone interact. energy: 3.339 local terms energy: -197.569062 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -559.092463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292463 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -141.991 Base-Backbone interact. energy: 0.944 local terms energy: -167.548046 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -590.037873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637873 (E_RNA) where: Base-Base interactions energy: -333.498 where: short stacking energy: -131.134 Base-Backbone interact. energy: 3.012 local terms energy: -173.152513 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -970.657558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.257558 (E_RNA) where: Base-Base interactions energy: -593.237 where: short stacking energy: -269.777 Base-Backbone interact. energy: 2.557 local terms energy: -293.578007 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: -86.400 (S_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: 277 Temperature: 0.950000 Total energy: -960.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.054257 (E_RNA) where: Base-Base interactions energy: -559.264 where: short stacking energy: -280.129 Base-Backbone interact. energy: -0.729 local terms energy: -314.061329 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -864.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.945368 (E_RNA) where: Base-Base interactions energy: -514.463 where: short stacking energy: -237.112 Base-Backbone interact. energy: -0.964 local terms energy: -266.518604 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: -82.800 (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: 277 Temperature: 1.050000 Total energy: -877.555746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.555746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.955746 (E_RNA) where: Base-Base interactions energy: -524.916 where: short stacking energy: -249.698 Base-Backbone interact. energy: 0.831 local terms energy: -268.869937 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: -84.600 (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: 277 Temperature: 1.100000 Total energy: -836.990561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.990561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.390561 (E_RNA) where: Base-Base interactions energy: -481.851 where: short stacking energy: -221.688 Base-Backbone interact. energy: -0.842 local terms energy: -269.697841 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: -84.600 (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: 277 Temperature: 1.150000 Total energy: -733.463339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.463339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.863339 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -206.678 Base-Backbone interact. energy: -1.024 local terms energy: -226.500092 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -84.600 (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: 277 Temperature: 1.200000 Total energy: -698.057583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.057583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.857583 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.403 local terms energy: -217.955641 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -660.483651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.483651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683651 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.289 local terms energy: -207.429538 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: -82.800 (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: 277 Temperature: 1.300000 Total energy: -563.029262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.429262 (E_RNA) where: Base-Base interactions energy: -289.977 where: short stacking energy: -123.024 Base-Backbone interact. energy: 3.622 local terms energy: -192.073638 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -580.808654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008654 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.378 local terms energy: -183.280599 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -975.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.962602 (E_RNA) where: Base-Base interactions energy: -572.031 where: short stacking energy: -277.968 Base-Backbone interact. energy: -0.084 local terms energy: -316.847673 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: -86.400 (S_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: 278 Temperature: 0.950000 Total energy: -927.752338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.752338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.352338 (E_RNA) where: Base-Base interactions energy: -559.959 where: short stacking energy: -261.071 Base-Backbone interact. energy: -0.543 local terms energy: -280.850106 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: -86.400 (S_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: 278 Temperature: 1.000000 Total energy: -915.987247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.987247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.387247 (E_RNA) where: Base-Base interactions energy: -546.232 where: short stacking energy: -251.887 Base-Backbone interact. energy: -1.525 local terms energy: -283.630314 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -84.600 (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: 278 Temperature: 1.050000 Total energy: -844.606744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.006744 (E_RNA) where: Base-Base interactions energy: -502.352 where: short stacking energy: -231.596 Base-Backbone interact. energy: -0.614 local terms energy: -257.041318 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: -84.600 (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: 278 Temperature: 1.100000 Total energy: -832.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.175847 (E_RNA) where: Base-Base interactions energy: -485.243 where: short stacking energy: -236.703 Base-Backbone interact. energy: -0.993 local terms energy: -263.939162 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: -82.800 (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: 278 Temperature: 1.150000 Total energy: -730.985338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.985338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585338 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -189.049 Base-Backbone interact. energy: -0.934 local terms energy: -246.186034 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: -86.400 (S_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: 278 Temperature: 1.200000 Total energy: -694.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100605 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -182.787 Base-Backbone interact. energy: -1.196 local terms energy: -215.070213 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -86.400 (S_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: 278 Temperature: 1.250000 Total energy: -661.263563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.463563 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -181.590 Base-Backbone interact. energy: 0.277 local terms energy: -197.366392 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -592.363065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763065 (E_RNA) where: Base-Base interactions energy: -307.121 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.897 local terms energy: -199.745102 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: -84.600 (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: 278 Temperature: 1.350000 Total energy: -557.001628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001628 (E_RNA) where: Base-Base interactions energy: -308.935 where: short stacking energy: -121.782 Base-Backbone interact. energy: 8.562 local terms energy: -175.628575 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -983.667317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.667317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.267317 (E_RNA) where: Base-Base interactions energy: -600.075 where: short stacking energy: -289.376 Base-Backbone interact. energy: -0.665 local terms energy: -296.526799 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: -86.400 (S_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: 279 Temperature: 0.950000 Total energy: -932.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.568014 (E_RNA) where: Base-Base interactions energy: -547.469 where: short stacking energy: -258.181 Base-Backbone interact. energy: -1.736 local terms energy: -298.363422 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: -84.600 (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: 279 Temperature: 1.000000 Total energy: -884.863698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.863698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.463698 (E_RNA) where: Base-Base interactions energy: -532.093 where: short stacking energy: -239.238 Base-Backbone interact. energy: 0.384 local terms energy: -266.754446 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: -86.400 (S_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: 279 Temperature: 1.050000 Total energy: -842.564695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.564695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.164695 (E_RNA) where: Base-Base interactions energy: -476.654 where: short stacking energy: -226.440 Base-Backbone interact. energy: -1.303 local terms energy: -278.207368 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: -86.400 (S_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: 279 Temperature: 1.100000 Total energy: -808.348730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.348730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.948730 (E_RNA) where: Base-Base interactions energy: -465.667 where: short stacking energy: -229.189 Base-Backbone interact. energy: 0.311 local terms energy: -256.592594 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -762.543523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.543523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.943523 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.174 local terms energy: -229.376751 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: -84.600 (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: 279 Temperature: 1.200000 Total energy: -684.278531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.278531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878531 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -164.629 Base-Backbone interact. energy: 0.279 local terms energy: -229.747660 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -86.400 (S_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: 279 Temperature: 1.250000 Total energy: -604.015092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415092 (E_RNA) where: Base-Base interactions energy: -345.270 where: short stacking energy: -148.783 Base-Backbone interact. energy: -2.471 local terms energy: -171.674297 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -585.240349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440349 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.450 local terms energy: -188.012874 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -574.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.415887 (E_RNA) where: Base-Base interactions energy: -333.904 where: short stacking energy: -133.687 Base-Backbone interact. energy: 3.206 local terms energy: -157.717926 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -988.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.298358 (E_RNA) where: Base-Base interactions energy: -609.290 where: short stacking energy: -288.371 Base-Backbone interact. energy: -1.054 local terms energy: -291.954967 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -931.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.442826 (E_RNA) where: Base-Base interactions energy: -570.216 where: short stacking energy: -264.058 Base-Backbone interact. energy: -0.322 local terms energy: -275.905272 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: -84.600 (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: 280 Temperature: 1.000000 Total energy: -878.815111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.815111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.215111 (E_RNA) where: Base-Base interactions energy: -516.253 where: short stacking energy: -255.300 Base-Backbone interact. energy: -0.611 local terms energy: -277.350362 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -84.600 (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: 280 Temperature: 1.050000 Total energy: -875.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.910004 (E_RNA) where: Base-Base interactions energy: -522.833 where: short stacking energy: -242.582 Base-Backbone interact. energy: -1.440 local terms energy: -270.636724 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: -81.000 (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: 280 Temperature: 1.100000 Total energy: -809.139006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.139006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.339006 (E_RNA) where: Base-Base interactions energy: -470.395 where: short stacking energy: -219.756 Base-Backbone interact. energy: -0.386 local terms energy: -255.558061 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: -82.800 (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: 280 Temperature: 1.150000 Total energy: -760.041284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.041284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.641284 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.790 local terms energy: -244.580547 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: -86.400 (S_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: 280 Temperature: 1.200000 Total energy: -683.344525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544525 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.165 local terms energy: -213.868172 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -82.800 (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: 280 Temperature: 1.250000 Total energy: -642.865488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.865488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865488 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -169.397 Base-Backbone interact. energy: 0.356 local terms energy: -207.544393 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: -81.000 (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: 280 Temperature: 1.300000 Total energy: -608.739235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.739235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339235 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.538 local terms energy: -186.443777 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: -86.400 (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: 280 Temperature: 1.350000 Total energy: -594.354203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154203 (E_RNA) where: Base-Base interactions energy: -313.339 where: short stacking energy: -134.569 Base-Backbone interact. energy: -1.588 local terms energy: -200.227121 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -979.469626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.469626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.069626 (E_RNA) where: Base-Base interactions energy: -588.340 where: short stacking energy: -278.589 Base-Backbone interact. energy: 1.013 local terms energy: -305.742584 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -944.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.408454 (E_RNA) where: Base-Base interactions energy: -569.330 where: short stacking energy: -267.732 Base-Backbone interact. energy: -1.321 local terms energy: -287.757515 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -880.128918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.128918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.728918 (E_RNA) where: Base-Base interactions energy: -537.655 where: short stacking energy: -254.798 Base-Backbone interact. energy: -0.106 local terms energy: -255.967514 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: -86.400 (S_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: 281 Temperature: 1.050000 Total energy: -843.297087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.297087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.497087 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -241.084 Base-Backbone interact. energy: 0.158 local terms energy: -272.829428 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: -82.800 (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: 281 Temperature: 1.100000 Total energy: -840.440913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.440913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.040913 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -211.511 Base-Backbone interact. energy: 0.185 local terms energy: -264.556860 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -758.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.337824 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -211.158 Base-Backbone interact. energy: 0.997 local terms energy: -244.160135 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -675.082675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.082675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682675 (E_RNA) where: Base-Base interactions energy: -355.438 where: short stacking energy: -185.400 Base-Backbone interact. energy: -1.010 local terms energy: -232.234280 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -86.400 (S_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: -608.242388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.442388 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.858 local terms energy: -191.731306 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -571.620341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020341 (E_RNA) where: Base-Base interactions energy: -310.003 where: short stacking energy: -123.279 Base-Backbone interact. energy: -2.340 local terms energy: -174.677749 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: -84.600 (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: 281 Temperature: 1.350000 Total energy: -562.441336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641336 (E_RNA) where: Base-Base interactions energy: -292.982 where: short stacking energy: -137.255 Base-Backbone interact. energy: 0.695 local terms energy: -187.353772 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -965.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.098263 (E_RNA) where: Base-Base interactions energy: -576.545 where: short stacking energy: -269.729 Base-Backbone interact. energy: -0.688 local terms energy: -301.865538 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: -86.400 (S_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: 282 Temperature: 0.950000 Total energy: -931.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.519056 (E_RNA) where: Base-Base interactions energy: -562.443 where: short stacking energy: -251.145 Base-Backbone interact. energy: -2.063 local terms energy: -284.012685 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -77.460 Dist. restrs. and SS energy: -82.800 (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: 282 Temperature: 1.000000 Total energy: -874.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.223877 (E_RNA) where: Base-Base interactions energy: -513.234 where: short stacking energy: -242.417 Base-Backbone interact. energy: -1.375 local terms energy: -273.615106 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: -86.400 (S_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: 282 Temperature: 1.050000 Total energy: -828.936421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.936421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.536421 (E_RNA) where: Base-Base interactions energy: -477.202 where: short stacking energy: -237.320 Base-Backbone interact. energy: -0.485 local terms energy: -264.849470 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: -86.400 (S_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: -820.090923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.090923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.690923 (E_RNA) where: Base-Base interactions energy: -494.592 where: short stacking energy: -226.282 Base-Backbone interact. energy: 1.087 local terms energy: -240.186107 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -793.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.826495 (E_RNA) where: Base-Base interactions energy: -464.880 where: short stacking energy: -228.234 Base-Backbone interact. energy: 0.905 local terms energy: -248.851952 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: -81.000 (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: 282 Temperature: 1.200000 Total energy: -660.381505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.381505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581505 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -172.185 Base-Backbone interact. energy: 2.972 local terms energy: -216.260128 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: -82.800 (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: 282 Temperature: 1.250000 Total energy: -621.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253743 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -172.907 Base-Backbone interact. energy: 4.146 local terms energy: -188.321828 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -566.612581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212581 (E_RNA) where: Base-Base interactions energy: -292.721 where: short stacking energy: -129.260 Base-Backbone interact. energy: -2.076 local terms energy: -185.415956 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: -86.400 (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: 282 Temperature: 1.350000 Total energy: -565.765265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365265 (E_RNA) where: Base-Base interactions energy: -315.386 where: short stacking energy: -137.418 Base-Backbone interact. energy: 3.560 local terms energy: -167.539899 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -966.024116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.024116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.224116 (E_RNA) where: Base-Base interactions energy: -598.963 where: short stacking energy: -283.048 Base-Backbone interact. energy: 2.086 local terms energy: -286.346829 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -84.546 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -950.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.133798 (E_RNA) where: Base-Base interactions energy: -582.627 where: short stacking energy: -262.969 Base-Backbone interact. energy: -1.041 local terms energy: -282.466040 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -83.748 Dist. restrs. and SS energy: -84.600 (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: 283 Temperature: 1.000000 Total energy: -884.025942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.025942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425942 (E_RNA) where: Base-Base interactions energy: -528.511 where: short stacking energy: -256.662 Base-Backbone interact. energy: -0.202 local terms energy: -270.713473 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -84.600 (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: 283 Temperature: 1.050000 Total energy: -832.574207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.574207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.774207 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -212.528 Base-Backbone interact. energy: 1.407 local terms energy: -269.217868 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: -82.800 (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: 283 Temperature: 1.100000 Total energy: -835.735352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.735352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.135352 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -222.400 Base-Backbone interact. energy: -1.701 local terms energy: -260.149750 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: -84.600 (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: 283 Temperature: 1.150000 Total energy: -741.047118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.047118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647118 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -186.706 Base-Backbone interact. energy: -0.839 local terms energy: -237.694680 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: -86.400 (S_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: 283 Temperature: 1.200000 Total energy: -664.916370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.916370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316370 (E_RNA) where: Base-Base interactions energy: -352.060 where: short stacking energy: -181.689 Base-Backbone interact. energy: 0.356 local terms energy: -228.611563 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: -84.600 (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: 283 Temperature: 1.250000 Total energy: -627.087816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.087816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687816 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -164.667 Base-Backbone interact. energy: 1.604 local terms energy: -205.816299 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: -86.400 (S_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: 283 Temperature: 1.300000 Total energy: -572.912780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512780 (E_RNA) where: Base-Base interactions energy: -317.256 where: short stacking energy: -127.654 Base-Backbone interact. energy: -1.474 local terms energy: -167.783267 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: -86.400 (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: 283 Temperature: 1.350000 Total energy: -568.041798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641798 (E_RNA) where: Base-Base interactions energy: -278.046 where: short stacking energy: -120.010 Base-Backbone interact. energy: 7.686 local terms energy: -211.282167 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -978.724918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.724918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.324918 (E_RNA) where: Base-Base interactions energy: -592.951 where: short stacking energy: -277.679 Base-Backbone interact. energy: -1.160 local terms energy: -298.214342 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -932.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.800841 (E_RNA) where: Base-Base interactions energy: -568.926 where: short stacking energy: -253.414 Base-Backbone interact. energy: 1.603 local terms energy: -278.477498 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -905.750464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.750464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.150464 (E_RNA) where: Base-Base interactions energy: -537.583 where: short stacking energy: -252.853 Base-Backbone interact. energy: -0.909 local terms energy: -282.658683 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: -84.600 (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: 284 Temperature: 1.050000 Total energy: -827.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.941311 (E_RNA) where: Base-Base interactions energy: -494.754 where: short stacking energy: -224.605 Base-Backbone interact. energy: -1.017 local terms energy: -247.170292 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: -84.600 (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: 284 Temperature: 1.100000 Total energy: -817.513633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.513633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.513633 (E_RNA) where: Base-Base interactions energy: -494.140 where: short stacking energy: -224.813 Base-Backbone interact. energy: -0.296 local terms energy: -242.077003 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: -81.000 (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: 284 Temperature: 1.150000 Total energy: -752.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.876616 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.818 local terms energy: -243.431340 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -84.600 (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: 284 Temperature: 1.200000 Total energy: -615.227449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627449 (E_RNA) where: Base-Base interactions energy: -337.955 where: short stacking energy: -149.629 Base-Backbone interact. energy: 1.431 local terms energy: -194.103558 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: -84.600 (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: 284 Temperature: 1.250000 Total energy: -645.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373809 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -167.584 Base-Backbone interact. energy: 1.286 local terms energy: -200.709901 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: -86.400 (S_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: 284 Temperature: 1.300000 Total energy: -568.781809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.781809 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -135.202 Base-Backbone interact. energy: 2.627 local terms energy: -179.022205 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: -81.000 (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: 284 Temperature: 1.350000 Total energy: -555.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.504908 (E_RNA) where: Base-Base interactions energy: -306.517 where: short stacking energy: -135.257 Base-Backbone interact. energy: -0.979 local terms energy: -165.008287 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -973.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.646942 (E_RNA) where: Base-Base interactions energy: -592.404 where: short stacking energy: -279.525 Base-Backbone interact. energy: -0.440 local terms energy: -293.802979 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -86.400 (S_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: 285 Temperature: 0.950000 Total energy: -943.859336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.859336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.459336 (E_RNA) where: Base-Base interactions energy: -569.338 where: short stacking energy: -266.215 Base-Backbone interact. energy: -1.374 local terms energy: -286.747356 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -908.546129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.546129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.146129 (E_RNA) where: Base-Base interactions energy: -534.341 where: short stacking energy: -267.679 Base-Backbone interact. energy: -0.135 local terms energy: -287.670335 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: -86.400 (S_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: 285 Temperature: 1.050000 Total energy: -836.859739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.859739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.459739 (E_RNA) where: Base-Base interactions energy: -487.017 where: short stacking energy: -218.121 Base-Backbone interact. energy: -0.774 local terms energy: -262.668801 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -86.400 (S_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: 285 Temperature: 1.100000 Total energy: -795.125925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.125925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.725925 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.263 local terms energy: -249.474569 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -743.843588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.843588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.443588 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -189.184 Base-Backbone interact. energy: -1.581 local terms energy: -235.468134 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -634.033568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.033568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233568 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -153.737 Base-Backbone interact. energy: 0.945 local terms energy: -223.504398 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: -82.800 (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: 285 Temperature: 1.250000 Total energy: -614.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423003 (E_RNA) where: Base-Base interactions energy: -335.403 where: short stacking energy: -146.629 Base-Backbone interact. energy: 1.265 local terms energy: -194.285254 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -650.825934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.825934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225934 (E_RNA) where: Base-Base interactions energy: -355.396 where: short stacking energy: -144.797 Base-Backbone interact. energy: -1.166 local terms energy: -209.663323 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -543.327481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527481 (E_RNA) where: Base-Base interactions energy: -284.705 where: short stacking energy: -123.939 Base-Backbone interact. energy: 0.423 local terms energy: -176.244693 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -965.882854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.882854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.282854 (E_RNA) where: Base-Base interactions energy: -581.983 where: short stacking energy: -286.392 Base-Backbone interact. energy: -0.729 local terms energy: -298.570649 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: -84.600 (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: 286 Temperature: 0.950000 Total energy: -937.215188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.215188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.615188 (E_RNA) where: Base-Base interactions energy: -565.463 where: short stacking energy: -268.261 Base-Backbone interact. energy: -0.748 local terms energy: -286.404261 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -77.572 Dist. restrs. and SS energy: -84.600 (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: 286 Temperature: 1.000000 Total energy: -897.572195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.572195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.972195 (E_RNA) where: Base-Base interactions energy: -551.626 where: short stacking energy: -266.696 Base-Backbone interact. energy: -0.207 local terms energy: -261.139072 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: -84.600 (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: 286 Temperature: 1.050000 Total energy: -818.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.904330 (E_RNA) where: Base-Base interactions energy: -486.776 where: short stacking energy: -221.451 Base-Backbone interact. energy: -1.790 local terms energy: -245.338280 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: -84.600 (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: 286 Temperature: 1.100000 Total energy: -716.382042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.382042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.782042 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -187.888 Base-Backbone interact. energy: 1.076 local terms energy: -230.822431 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -84.600 (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: 286 Temperature: 1.150000 Total energy: -808.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.741725 (E_RNA) where: Base-Base interactions energy: -479.917 where: short stacking energy: -224.223 Base-Backbone interact. energy: -0.875 local terms energy: -240.949151 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -635.592596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.592596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792596 (E_RNA) where: Base-Base interactions energy: -349.658 where: short stacking energy: -163.425 Base-Backbone interact. energy: 1.355 local terms energy: -204.489316 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: -82.800 (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: 286 Temperature: 1.250000 Total energy: -630.606624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.606624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206624 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.279 local terms energy: -201.925792 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -690.180332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.180332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780332 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.206 local terms energy: -217.290203 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -557.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.420579 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.770 local terms energy: -175.417051 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -981.775345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.775345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.375345 (E_RNA) where: Base-Base interactions energy: -597.323 where: short stacking energy: -281.009 Base-Backbone interact. energy: -0.185 local terms energy: -297.867664 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -86.400 (S_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: 287 Temperature: 0.950000 Total energy: -943.710082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.710082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.110082 (E_RNA) where: Base-Base interactions energy: -563.688 where: short stacking energy: -252.172 Base-Backbone interact. energy: -0.911 local terms energy: -294.511263 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -84.600 (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: -890.941865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.941865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.341865 (E_RNA) where: Base-Base interactions energy: -526.631 where: short stacking energy: -258.472 Base-Backbone interact. energy: 0.713 local terms energy: -280.424600 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: -84.600 (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: 287 Temperature: 1.050000 Total energy: -817.739999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.739999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.339999 (E_RNA) where: Base-Base interactions energy: -469.855 where: short stacking energy: -207.642 Base-Backbone interact. energy: -1.182 local terms energy: -260.303046 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -738.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.428575 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.187 local terms energy: -230.444209 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -809.326238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.326238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.926238 (E_RNA) where: Base-Base interactions energy: -475.293 where: short stacking energy: -227.467 Base-Backbone interact. energy: -0.926 local terms energy: -246.707476 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -658.234580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.234580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834580 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -169.280 Base-Backbone interact. energy: 1.845 local terms energy: -211.007687 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -636.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942723 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.749 local terms energy: -211.487505 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -84.600 (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: 287 Temperature: 1.300000 Total energy: -631.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802035 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.266 local terms energy: -200.697146 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -554.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135947 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -139.845 Base-Backbone interact. energy: -1.652 local terms energy: -174.520738 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -966.110905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.110905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.710905 (E_RNA) where: Base-Base interactions energy: -592.141 where: short stacking energy: -275.751 Base-Backbone interact. energy: -2.326 local terms energy: -285.243144 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: -86.400 (S_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: 288 Temperature: 0.950000 Total energy: -914.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.050917 (E_RNA) where: Base-Base interactions energy: -545.767 where: short stacking energy: -244.501 Base-Backbone interact. energy: -0.764 local terms energy: -281.520225 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -887.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.858082 (E_RNA) where: Base-Base interactions energy: -531.332 where: short stacking energy: -250.084 Base-Backbone interact. energy: -0.842 local terms energy: -268.683673 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -820.235556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.235556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.635556 (E_RNA) where: Base-Base interactions energy: -475.695 where: short stacking energy: -223.011 Base-Backbone interact. energy: -1.990 local terms energy: -257.950736 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: -84.600 (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: 288 Temperature: 1.100000 Total energy: -839.263699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.263699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.863699 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -228.068 Base-Backbone interact. energy: 1.530 local terms energy: -248.990097 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -754.582538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.582538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.982538 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.214 local terms energy: -234.676296 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: -84.600 (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: 288 Temperature: 1.200000 Total energy: -618.826151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.826151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226151 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -171.886 Base-Backbone interact. energy: 1.547 local terms energy: -177.641925 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: -84.600 (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: 288 Temperature: 1.250000 Total energy: -636.687384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.687384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087384 (E_RNA) where: Base-Base interactions energy: -345.857 where: short stacking energy: -159.712 Base-Backbone interact. energy: 0.938 local terms energy: -207.168889 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -580.656071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.656071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256071 (E_RNA) where: Base-Base interactions energy: -306.275 where: short stacking energy: -138.672 Base-Backbone interact. energy: 1.520 local terms energy: -189.500826 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: -86.400 (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: 288 Temperature: 1.350000 Total energy: -598.662925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062925 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -142.674 Base-Backbone interact. energy: 2.043 local terms energy: -170.469509 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -986.900047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.900047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.500047 (E_RNA) where: Base-Base interactions energy: -602.897 where: short stacking energy: -272.336 Base-Backbone interact. energy: -0.320 local terms energy: -297.283161 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: -86.400 (S_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: 289 Temperature: 0.950000 Total energy: -939.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.531441 (E_RNA) where: Base-Base interactions energy: -568.639 where: short stacking energy: -272.367 Base-Backbone interact. energy: -0.889 local terms energy: -285.002948 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -83.746 Dist. restrs. and SS energy: -84.600 (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: 289 Temperature: 1.000000 Total energy: -901.991870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.991870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.191870 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -252.886 Base-Backbone interact. energy: -0.748 local terms energy: -279.612422 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -69.966 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: -82.800 (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: 289 Temperature: 1.050000 Total energy: -850.703999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.703999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.303999 (E_RNA) where: Base-Base interactions energy: -490.627 where: short stacking energy: -239.094 Base-Backbone interact. energy: -0.522 local terms energy: -273.154731 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -86.400 (S_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: 289 Temperature: 1.100000 Total energy: -833.006563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.606563 (E_RNA) where: Base-Base interactions energy: -510.750 where: short stacking energy: -216.515 Base-Backbone interact. energy: 0.337 local terms energy: -236.193456 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -749.840006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.840006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.440006 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -202.965 Base-Backbone interact. energy: 1.289 local terms energy: -237.478280 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: -86.400 (S_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: -614.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063602 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -153.014 Base-Backbone interact. energy: 1.918 local terms energy: -189.053560 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -661.369596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.369596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969596 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -178.337 Base-Backbone interact. energy: 1.404 local terms energy: -205.876208 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: -86.400 (S_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: 289 Temperature: 1.300000 Total energy: -585.175391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775391 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -126.798 Base-Backbone interact. energy: -1.206 local terms energy: -189.766727 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: -86.400 (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: 289 Temperature: 1.350000 Total energy: -547.254780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.454780 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.383 local terms energy: -187.226724 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -973.764483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.764483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.364483 (E_RNA) where: Base-Base interactions energy: -594.669 where: short stacking energy: -286.626 Base-Backbone interact. energy: -1.322 local terms energy: -291.373397 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: -86.400 (S_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: 290 Temperature: 0.950000 Total energy: -932.130092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.130092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.730092 (E_RNA) where: Base-Base interactions energy: -564.536 where: short stacking energy: -254.327 Base-Backbone interact. energy: -0.903 local terms energy: -280.290905 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -892.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.075733 (E_RNA) where: Base-Base interactions energy: -543.175 where: short stacking energy: -250.092 Base-Backbone interact. energy: -0.981 local terms energy: -266.920209 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -839.054342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.054342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.454342 (E_RNA) where: Base-Base interactions energy: -501.432 where: short stacking energy: -240.800 Base-Backbone interact. energy: -0.418 local terms energy: -252.604523 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: -84.600 (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: 290 Temperature: 1.100000 Total energy: -847.190688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.190688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.790688 (E_RNA) where: Base-Base interactions energy: -489.769 where: short stacking energy: -219.744 Base-Backbone interact. energy: -0.728 local terms energy: -270.294017 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -787.435312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.435312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.035312 (E_RNA) where: Base-Base interactions energy: -454.433 where: short stacking energy: -221.440 Base-Backbone interact. energy: -0.239 local terms energy: -246.363058 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -660.996115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596115 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.286 local terms energy: -209.745538 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -603.931628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.331628 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -136.754 Base-Backbone interact. energy: 4.925 local terms energy: -204.426359 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: -84.600 (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: 290 Temperature: 1.300000 Total energy: -588.160733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760733 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.319 local terms energy: -191.339531 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -573.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.748918 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -123.922 Base-Backbone interact. energy: 0.901 local terms energy: -182.655769 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -979.149178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.149178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.749178 (E_RNA) where: Base-Base interactions energy: -602.215 where: short stacking energy: -301.409 Base-Backbone interact. energy: -0.318 local terms energy: -290.216721 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -942.366361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.366361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.966361 (E_RNA) where: Base-Base interactions energy: -570.233 where: short stacking energy: -265.797 Base-Backbone interact. energy: -0.709 local terms energy: -285.023904 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -885.046977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.046977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.646977 (E_RNA) where: Base-Base interactions energy: -518.420 where: short stacking energy: -244.652 Base-Backbone interact. energy: -0.145 local terms energy: -280.081937 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -75.117 Dist. restrs. and SS energy: -86.400 (S_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: 291 Temperature: 1.050000 Total energy: -850.512538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.512538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.912538 (E_RNA) where: Base-Base interactions energy: -504.330 where: short stacking energy: -233.334 Base-Backbone interact. energy: -1.749 local terms energy: -259.833965 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: -84.600 (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: 291 Temperature: 1.100000 Total energy: -820.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.314414 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -233.303 Base-Backbone interact. energy: -0.503 local terms energy: -230.462030 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: -84.600 (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: 291 Temperature: 1.150000 Total energy: -748.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.499030 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -211.981 Base-Backbone interact. energy: -0.846 local terms energy: -220.857896 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: -86.400 (S_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: 291 Temperature: 1.200000 Total energy: -633.449897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649897 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.525 local terms energy: -214.252299 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: -82.800 (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: 291 Temperature: 1.250000 Total energy: -626.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.882317 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -156.880 Base-Backbone interact. energy: 1.995 local terms energy: -208.225516 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: -86.400 (S_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: 291 Temperature: 1.300000 Total energy: -597.140930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740930 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -158.122 Base-Backbone interact. energy: 0.272 local terms energy: -182.844258 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -597.230199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.630199 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -146.330 Base-Backbone interact. energy: -2.260 local terms energy: -181.127528 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -984.308882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.308882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.908882 (E_RNA) where: Base-Base interactions energy: -584.079 where: short stacking energy: -281.045 Base-Backbone interact. energy: -0.068 local terms energy: -313.762325 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -83.990 Dist. restrs. and SS energy: -86.400 (S_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: 292 Temperature: 0.950000 Total energy: -913.775438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.775438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.375438 (E_RNA) where: Base-Base interactions energy: -554.926 where: short stacking energy: -276.117 Base-Backbone interact. energy: -1.213 local terms energy: -271.236146 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -899.115196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.115196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.515196 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.481 local terms energy: -275.938273 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -84.600 (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: 292 Temperature: 1.050000 Total energy: -822.367284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.967284 (E_RNA) where: Base-Base interactions energy: -480.625 where: short stacking energy: -217.924 Base-Backbone interact. energy: 0.164 local terms energy: -255.506274 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: -86.400 (S_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: 292 Temperature: 1.100000 Total energy: -786.597688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.597688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.197688 (E_RNA) where: Base-Base interactions energy: -469.410 where: short stacking energy: -196.710 Base-Backbone interact. energy: -2.792 local terms energy: -227.995834 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -745.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.553934 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -205.771 Base-Backbone interact. energy: 0.594 local terms energy: -248.643331 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: -81.000 (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: 292 Temperature: 1.200000 Total energy: -634.885989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.885989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285989 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -157.971 Base-Backbone interact. energy: 1.055 local terms energy: -185.440863 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: -84.600 (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: 292 Temperature: 1.250000 Total energy: -604.369961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969961 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -144.031 Base-Backbone interact. energy: -1.268 local terms energy: -194.284908 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -588.963138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363138 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.980 local terms energy: -182.402122 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: -84.600 (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: 292 Temperature: 1.350000 Total energy: -586.261381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.861381 (E_RNA) where: Base-Base interactions energy: -312.537 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.468 local terms energy: -186.856873 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -987.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.087524 (E_RNA) where: Base-Base interactions energy: -602.743 where: short stacking energy: -299.289 Base-Backbone interact. energy: -0.207 local terms energy: -298.137648 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -87.310 Dist. restrs. and SS energy: -86.400 (S_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: 293 Temperature: 0.950000 Total energy: -927.545947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.545947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.145947 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -268.593 Base-Backbone interact. energy: 0.511 local terms energy: -271.838479 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -910.872531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.872531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.272531 (E_RNA) where: Base-Base interactions energy: -554.618 where: short stacking energy: -252.957 Base-Backbone interact. energy: -0.028 local terms energy: -271.626320 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -84.600 (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: -860.090186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.090186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.690186 (E_RNA) where: Base-Base interactions energy: -513.688 where: short stacking energy: -225.785 Base-Backbone interact. energy: -1.041 local terms energy: -258.961184 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: -86.400 (S_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: 293 Temperature: 1.100000 Total energy: -769.291959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.291959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.491959 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -209.137 Base-Backbone interact. energy: -0.062 local terms energy: -238.481726 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: -82.800 (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: 293 Temperature: 1.150000 Total energy: -739.966191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.966191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.366191 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -194.377 Base-Backbone interact. energy: -0.476 local terms energy: -232.547919 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: -84.600 (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: 293 Temperature: 1.200000 Total energy: -660.352943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552943 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -147.879 Base-Backbone interact. energy: 3.666 local terms energy: -208.024032 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -587.801004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001004 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.976 local terms energy: -186.498498 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: -82.800 (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: 293 Temperature: 1.300000 Total energy: -587.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.412437 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -169.148 Base-Backbone interact. energy: 3.007 local terms energy: -182.045300 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -84.600 (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: 293 Temperature: 1.350000 Total energy: -563.682989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282989 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -151.406 Base-Backbone interact. energy: 1.826 local terms energy: -174.310496 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -985.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.617568 (E_RNA) where: Base-Base interactions energy: -602.373 where: short stacking energy: -289.765 Base-Backbone interact. energy: -1.438 local terms energy: -294.806187 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -913.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.219707 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -245.933 Base-Backbone interact. energy: 0.056 local terms energy: -288.783784 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -907.407240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.407240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.807240 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -248.850 Base-Backbone interact. energy: 0.305 local terms energy: -276.558998 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: -84.600 (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: 294 Temperature: 1.050000 Total energy: -881.888872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.888872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.288872 (E_RNA) where: Base-Base interactions energy: -532.076 where: short stacking energy: -237.208 Base-Backbone interact. energy: -0.474 local terms energy: -264.739319 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: -84.600 (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: 294 Temperature: 1.100000 Total energy: -802.014276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.014276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.614276 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -210.438 Base-Backbone interact. energy: -1.592 local terms energy: -256.026376 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -763.068236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.068236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.668236 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -189.454 Base-Backbone interact. energy: 0.416 local terms energy: -237.081862 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: -77.400 (S_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: 294 Temperature: 1.200000 Total energy: -697.564016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.564016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764016 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -183.521 Base-Backbone interact. energy: 2.119 local terms energy: -223.569588 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -600.277420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677420 (E_RNA) where: Base-Base interactions energy: -317.188 where: short stacking energy: -144.501 Base-Backbone interact. energy: -1.042 local terms energy: -197.447274 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: -84.600 (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: 294 Temperature: 1.300000 Total energy: -582.706164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906164 (E_RNA) where: Base-Base interactions energy: -315.105 where: short stacking energy: -143.661 Base-Backbone interact. energy: 0.428 local terms energy: -185.229542 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: -82.800 (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: 294 Temperature: 1.350000 Total energy: -544.288304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.288304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.888304 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -118.732 Base-Backbone interact. energy: 1.680 local terms energy: -165.121553 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -987.203473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.203473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.803473 (E_RNA) where: Base-Base interactions energy: -582.361 where: short stacking energy: -274.268 Base-Backbone interact. energy: -0.831 local terms energy: -317.611742 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -930.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.281446 (E_RNA) where: Base-Base interactions energy: -559.718 where: short stacking energy: -271.755 Base-Backbone interact. energy: -0.334 local terms energy: -284.229901 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -918.547064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.547064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.147064 (E_RNA) where: Base-Base interactions energy: -536.801 where: short stacking energy: -266.653 Base-Backbone interact. energy: -2.088 local terms energy: -293.257632 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: -86.400 (S_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: 295 Temperature: 1.050000 Total energy: -867.193560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.393560 (E_RNA) where: Base-Base interactions energy: -537.898 where: short stacking energy: -261.420 Base-Backbone interact. energy: -0.761 local terms energy: -245.734000 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -82.800 (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: 295 Temperature: 1.100000 Total energy: -799.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.444187 (E_RNA) where: Base-Base interactions energy: -475.415 where: short stacking energy: -225.203 Base-Backbone interact. energy: -0.743 local terms energy: -240.286190 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: -82.800 (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: 295 Temperature: 1.150000 Total energy: -769.686445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.286445 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -209.641 Base-Backbone interact. energy: -1.385 local terms energy: -213.643438 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: -86.400 (S_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: 295 Temperature: 1.200000 Total energy: -704.027992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.027992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427992 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.257 local terms energy: -221.904132 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -84.600 (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: 295 Temperature: 1.250000 Total energy: -595.043233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443233 (E_RNA) where: Base-Base interactions energy: -309.665 where: short stacking energy: -138.971 Base-Backbone interact. energy: 0.957 local terms energy: -201.735557 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -589.056932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256932 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.813 local terms energy: -190.614399 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: -82.800 (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: 295 Temperature: 1.350000 Total energy: -573.895442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295442 (E_RNA) where: Base-Base interactions energy: -318.981 where: short stacking energy: -140.401 Base-Backbone interact. energy: -1.312 local terms energy: -169.001897 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -974.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.085872 (E_RNA) where: Base-Base interactions energy: -587.192 where: short stacking energy: -278.661 Base-Backbone interact. energy: -0.226 local terms energy: -300.667659 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -88.142 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -925.618160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.618160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.218160 (E_RNA) where: Base-Base interactions energy: -549.333 where: short stacking energy: -254.721 Base-Backbone interact. energy: -0.235 local terms energy: -289.649419 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -908.681382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.681382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.281382 (E_RNA) where: Base-Base interactions energy: -539.622 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.144 local terms energy: -281.515276 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -86.400 (S_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: 296 Temperature: 1.050000 Total energy: -881.709516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.709516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.109516 (E_RNA) where: Base-Base interactions energy: -535.645 where: short stacking energy: -244.137 Base-Backbone interact. energy: -0.763 local terms energy: -260.700936 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -84.600 (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: 296 Temperature: 1.100000 Total energy: -808.444437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.044437 (E_RNA) where: Base-Base interactions energy: -473.875 where: short stacking energy: -229.265 Base-Backbone interact. energy: -0.407 local terms energy: -247.762542 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -682.612969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.612969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812969 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.637 local terms energy: -215.790796 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: -82.800 (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: 296 Temperature: 1.200000 Total energy: -714.183817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.183817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.783817 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -200.602 Base-Backbone interact. energy: 3.626 local terms energy: -234.381399 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -592.481838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081838 (E_RNA) where: Base-Base interactions energy: -311.591 where: short stacking energy: -148.897 Base-Backbone interact. energy: 0.104 local terms energy: -194.595187 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -579.201823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401823 (E_RNA) where: Base-Base interactions energy: -295.389 where: short stacking energy: -132.456 Base-Backbone interact. energy: 1.112 local terms energy: -202.124826 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -579.057341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.457341 (E_RNA) where: Base-Base interactions energy: -337.932 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.916 local terms energy: -155.609104 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -992.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.604811 (E_RNA) where: Base-Base interactions energy: -607.034 where: short stacking energy: -289.560 Base-Backbone interact. energy: -0.464 local terms energy: -302.106118 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -89.334 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -930.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.412614 (E_RNA) where: Base-Base interactions energy: -558.466 where: short stacking energy: -264.847 Base-Backbone interact. energy: -1.931 local terms energy: -284.015281 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -886.366959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.366959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.966959 (E_RNA) where: Base-Base interactions energy: -530.581 where: short stacking energy: -237.105 Base-Backbone interact. energy: -0.477 local terms energy: -268.908863 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: -86.400 (S_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: 297 Temperature: 1.050000 Total energy: -848.058514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.058514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.658514 (E_RNA) where: Base-Base interactions energy: -489.360 where: short stacking energy: -226.723 Base-Backbone interact. energy: -0.073 local terms energy: -272.225527 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: -86.400 (S_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: 297 Temperature: 1.100000 Total energy: -789.099159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.099159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.499159 (E_RNA) where: Base-Base interactions energy: -457.982 where: short stacking energy: -222.020 Base-Backbone interact. energy: -1.150 local terms energy: -245.367067 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: -84.600 (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: 297 Temperature: 1.150000 Total energy: -679.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972761 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -182.737 Base-Backbone interact. energy: 1.023 local terms energy: -231.077641 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -82.800 (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: 297 Temperature: 1.200000 Total energy: -654.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723480 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -161.636 Base-Backbone interact. energy: 1.305 local terms energy: -220.779342 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: -84.600 (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: 297 Temperature: 1.250000 Total energy: -580.861744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061744 (E_RNA) where: Base-Base interactions energy: -296.020 where: short stacking energy: -138.526 Base-Backbone interact. energy: 8.243 local terms energy: -210.284440 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: -82.800 (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: 297 Temperature: 1.300000 Total energy: -592.433780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.833780 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.876 local terms energy: -171.484139 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -617.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899094 (E_RNA) where: Base-Base interactions energy: -338.609 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.563 local terms energy: -193.727008 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -984.408152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.408152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.008152 (E_RNA) where: Base-Base interactions energy: -593.208 where: short stacking energy: -280.732 Base-Backbone interact. energy: -0.635 local terms energy: -304.165352 where: bonds (distance) C4'-P energy: -62.832 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: -86.400 (S_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: 298 Temperature: 0.950000 Total energy: -905.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.224979 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -257.300 Base-Backbone interact. energy: -1.004 local terms energy: -270.023695 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -908.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.477019 (E_RNA) where: Base-Base interactions energy: -558.144 where: short stacking energy: -266.179 Base-Backbone interact. energy: -0.229 local terms energy: -265.104269 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -78.224 Dist. restrs. and SS energy: -84.600 (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: -867.361391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.961391 (E_RNA) where: Base-Base interactions energy: -518.616 where: short stacking energy: -226.673 Base-Backbone interact. energy: -1.692 local terms energy: -260.653961 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: -86.400 (S_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: 298 Temperature: 1.100000 Total energy: -786.268332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.868332 (E_RNA) where: Base-Base interactions energy: -470.773 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.375 local terms energy: -228.720601 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -758.123823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.723823 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.156 local terms energy: -244.314786 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: -86.400 (S_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: 298 Temperature: 1.200000 Total energy: -667.690605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.690605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690605 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -181.772 Base-Backbone interact. energy: 0.047 local terms energy: -206.036849 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: -81.000 (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: 298 Temperature: 1.250000 Total energy: -603.453133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.053133 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.612 local terms energy: -185.137569 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: -86.400 (S_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: 298 Temperature: 1.300000 Total energy: -643.351670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151670 (E_RNA) where: Base-Base interactions energy: -353.142 where: short stacking energy: -157.318 Base-Backbone interact. energy: -1.036 local terms energy: -209.974002 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -565.884686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.084686 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.185 local terms energy: -181.760282 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -991.151301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.151301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.751301 (E_RNA) where: Base-Base interactions energy: -604.817 where: short stacking energy: -290.235 Base-Backbone interact. energy: 0.098 local terms energy: -300.032074 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -910.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.133071 (E_RNA) where: Base-Base interactions energy: -540.449 where: short stacking energy: -262.679 Base-Backbone interact. energy: -2.033 local terms energy: -281.651743 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -900.875127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475127 (E_RNA) where: Base-Base interactions energy: -536.723 where: short stacking energy: -251.590 Base-Backbone interact. energy: -2.773 local terms energy: -274.979134 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: -86.400 (S_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: -878.418332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.418332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.018332 (E_RNA) where: Base-Base interactions energy: -531.682 where: short stacking energy: -237.578 Base-Backbone interact. energy: -1.263 local terms energy: -259.073906 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: -86.400 (S_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: 299 Temperature: 1.100000 Total energy: -774.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.372400 (E_RNA) where: Base-Base interactions energy: -467.863 where: short stacking energy: -223.337 Base-Backbone interact. energy: 1.171 local terms energy: -223.679948 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: -84.600 (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: 299 Temperature: 1.150000 Total energy: -714.685900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.685900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.285900 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -174.544 Base-Backbone interact. energy: 0.386 local terms energy: -238.346217 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -702.711917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.711917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911917 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.358 local terms energy: -212.160792 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -634.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480932 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -153.870 Base-Backbone interact. energy: 0.325 local terms energy: -190.125873 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -609.982806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.982806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382806 (E_RNA) where: Base-Base interactions energy: -321.718 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.383 local terms energy: -203.281941 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: -84.600 (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: 299 Temperature: 1.350000 Total energy: -576.700767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100767 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -149.950 Base-Backbone interact. energy: 2.471 local terms energy: -183.044967 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -986.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.242477 (E_RNA) where: Base-Base interactions energy: -607.861 where: short stacking energy: -290.829 Base-Backbone interact. energy: -0.454 local terms energy: -291.927447 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -913.912561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.912561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.512561 (E_RNA) where: Base-Base interactions energy: -557.800 where: short stacking energy: -280.519 Base-Backbone interact. energy: -1.068 local terms energy: -268.645089 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -905.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.210501 (E_RNA) where: Base-Base interactions energy: -540.202 where: short stacking energy: -252.386 Base-Backbone interact. energy: 2.843 local terms energy: -281.851478 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: -86.400 (S_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: -875.224288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.224288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.824288 (E_RNA) where: Base-Base interactions energy: -518.660 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.286 local terms energy: -269.878883 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -817.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.063891 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -228.830 Base-Backbone interact. energy: -1.345 local terms energy: -251.338226 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: -86.400 (S_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: 300 Temperature: 1.150000 Total energy: -699.499228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.499228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899228 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -161.315 Base-Backbone interact. energy: 1.319 local terms energy: -226.965858 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -711.983249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.983249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.583249 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -199.650 Base-Backbone interact. energy: -1.154 local terms energy: -217.814842 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: -86.400 (S_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: 300 Temperature: 1.250000 Total energy: -653.801244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.801244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401244 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.439 local terms energy: -212.925419 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: -86.400 (S_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: 300 Temperature: 1.300000 Total energy: -563.855146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455146 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.849 local terms energy: -175.391883 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: -86.400 (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: 300 Temperature: 1.350000 Total energy: -599.395133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995133 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -141.192 Base-Backbone interact. energy: 3.651 local terms energy: -176.520377 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1004.584655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.584655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.984655 (E_RNA) where: Base-Base interactions energy: -619.080 where: short stacking energy: -289.182 Base-Backbone interact. energy: -0.100 local terms energy: -300.805174 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: -84.600 (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: 301 Temperature: 0.950000 Total energy: -912.815803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.415803 (E_RNA) where: Base-Base interactions energy: -554.270 where: short stacking energy: -258.483 Base-Backbone interact. energy: -0.224 local terms energy: -271.922132 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -900.775283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.775283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775283 (E_RNA) where: Base-Base interactions energy: -531.733 where: short stacking energy: -254.467 Base-Backbone interact. energy: -0.959 local terms energy: -287.083500 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -76.460 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -820.058167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.058167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.458167 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -234.679 Base-Backbone interact. energy: -1.507 local terms energy: -261.941136 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -84.600 (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: 301 Temperature: 1.100000 Total energy: -789.995840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.995840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.595840 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -197.158 Base-Backbone interact. energy: -1.059 local terms energy: -255.585175 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -763.739721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.739721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.339721 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -230.023 Base-Backbone interact. energy: -1.144 local terms energy: -224.213503 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: -86.400 (S_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: 301 Temperature: 1.200000 Total energy: -689.089104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689104 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -163.862 Base-Backbone interact. energy: 3.488 local terms energy: -229.383712 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: -86.400 (S_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: 301 Temperature: 1.250000 Total energy: -643.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909772 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.962 local terms energy: -209.248234 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -84.600 (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: 301 Temperature: 1.300000 Total energy: -573.465896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065896 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.815 local terms energy: -186.564077 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: -86.400 (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: 301 Temperature: 1.350000 Total energy: -578.876843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276843 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -137.117 Base-Backbone interact. energy: -1.209 local terms energy: -176.876134 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -977.030510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.030510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.630510 (E_RNA) where: Base-Base interactions energy: -586.923 where: short stacking energy: -288.294 Base-Backbone interact. energy: -0.724 local terms energy: -302.983062 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -82.578 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -895.148215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.148215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.748215 (E_RNA) where: Base-Base interactions energy: -529.026 where: short stacking energy: -268.864 Base-Backbone interact. energy: -1.246 local terms energy: -278.475419 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -86.400 (S_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: 302 Temperature: 1.000000 Total energy: -827.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.077137 (E_RNA) where: Base-Base interactions energy: -482.504 where: short stacking energy: -220.577 Base-Backbone interact. energy: -0.517 local terms energy: -263.055552 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: -81.000 (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: 302 Temperature: 1.050000 Total energy: -877.215475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.215475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.815475 (E_RNA) where: Base-Base interactions energy: -518.170 where: short stacking energy: -249.017 Base-Backbone interact. energy: -0.072 local terms energy: -272.572843 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: -86.400 (S_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: 302 Temperature: 1.100000 Total energy: -823.571873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.571873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.971873 (E_RNA) where: Base-Base interactions energy: -485.504 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.789 local terms energy: -252.678617 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -775.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.270545 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -200.332 Base-Backbone interact. energy: -1.004 local terms energy: -249.097703 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: -84.600 (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: 302 Temperature: 1.200000 Total energy: -689.392226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792226 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.576 local terms energy: -214.900406 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: -84.600 (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: 302 Temperature: 1.250000 Total energy: -601.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039831 (E_RNA) where: Base-Base interactions energy: -342.466 where: short stacking energy: -167.426 Base-Backbone interact. energy: 0.798 local terms energy: -177.372377 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: -82.800 (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: 302 Temperature: 1.300000 Total energy: -587.536497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136497 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -128.924 Base-Backbone interact. energy: -1.951 local terms energy: -195.048172 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: -86.400 (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: 302 Temperature: 1.350000 Total energy: -568.378914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778914 (E_RNA) where: Base-Base interactions energy: -321.476 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.518 local terms energy: -161.784575 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -967.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.897930 (E_RNA) where: Base-Base interactions energy: -598.427 where: short stacking energy: -283.667 Base-Backbone interact. energy: -0.660 local terms energy: -281.811099 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: -86.400 (S_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: 303 Temperature: 0.950000 Total energy: -854.879693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.879693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.479693 (E_RNA) where: Base-Base interactions energy: -522.198 where: short stacking energy: -249.159 Base-Backbone interact. energy: -0.313 local terms energy: -245.968456 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -883.017369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.017369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.417369 (E_RNA) where: Base-Base interactions energy: -507.985 where: short stacking energy: -241.385 Base-Backbone interact. energy: -0.147 local terms energy: -290.284537 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: -84.600 (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: 303 Temperature: 1.050000 Total energy: -882.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.612992 (E_RNA) where: Base-Base interactions energy: -519.140 where: short stacking energy: -244.045 Base-Backbone interact. energy: 0.891 local terms energy: -277.363736 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: -86.400 (S_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: 303 Temperature: 1.100000 Total energy: -828.711902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.711902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.311902 (E_RNA) where: Base-Base interactions energy: -493.104 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.090 local terms energy: -249.118044 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -751.834642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.834642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.434642 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.667 local terms energy: -237.649128 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: -86.400 (S_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: 303 Temperature: 1.200000 Total energy: -681.613840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.613840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213840 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -175.191 Base-Backbone interact. energy: 0.263 local terms energy: -201.248420 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -611.067447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667447 (E_RNA) where: Base-Base interactions energy: -335.784 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.224 local terms energy: -188.658914 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: -86.400 (S_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: -579.334169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934169 (E_RNA) where: Base-Base interactions energy: -313.783 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.919 local terms energy: -178.231970 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: -86.400 (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: 303 Temperature: 1.350000 Total energy: -565.435170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835170 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.546 local terms energy: -178.560448 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -966.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.426783 (E_RNA) where: Base-Base interactions energy: -603.335 where: short stacking energy: -283.939 Base-Backbone interact. energy: -0.068 local terms energy: -277.024017 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: -86.400 (S_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: 304 Temperature: 0.950000 Total energy: -864.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.784286 (E_RNA) where: Base-Base interactions energy: -516.390 where: short stacking energy: -236.227 Base-Backbone interact. energy: -0.749 local terms energy: -260.645356 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -881.415790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.415790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.015790 (E_RNA) where: Base-Base interactions energy: -519.072 where: short stacking energy: -255.844 Base-Backbone interact. energy: -2.990 local terms energy: -272.953611 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -862.034882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.034882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.634882 (E_RNA) where: Base-Base interactions energy: -516.239 where: short stacking energy: -247.087 Base-Backbone interact. energy: -0.332 local terms energy: -259.063500 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: -86.400 (S_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: 304 Temperature: 1.100000 Total energy: -825.239751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.239751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.639751 (E_RNA) where: Base-Base interactions energy: -483.603 where: short stacking energy: -213.357 Base-Backbone interact. energy: 0.074 local terms energy: -257.110696 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -749.528793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.528793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128793 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -197.586 Base-Backbone interact. energy: -0.473 local terms energy: -238.517194 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: -86.400 (S_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: 304 Temperature: 1.200000 Total energy: -696.044520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.044520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644520 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.431 local terms energy: -217.631650 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -598.744177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.944177 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.513 local terms energy: -196.958374 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: -82.800 (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: 304 Temperature: 1.300000 Total energy: -601.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865284 (E_RNA) where: Base-Base interactions energy: -322.191 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.963 local terms energy: -193.711582 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: -84.600 (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: 304 Temperature: 1.350000 Total energy: -563.152462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552462 (E_RNA) where: Base-Base interactions energy: -295.793 where: short stacking energy: -129.351 Base-Backbone interact. energy: 2.163 local terms energy: -184.923323 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -982.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.023744 (E_RNA) where: Base-Base interactions energy: -601.701 where: short stacking energy: -281.825 Base-Backbone interact. energy: 0.277 local terms energy: -294.599512 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -84.713 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -952.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.954756 (E_RNA) where: Base-Base interactions energy: -557.834 where: short stacking energy: -281.512 Base-Backbone interact. energy: -0.256 local terms energy: -307.864363 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: -86.400 (S_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: 305 Temperature: 1.000000 Total energy: -853.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.071367 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -244.591 Base-Backbone interact. energy: 0.134 local terms energy: -266.406136 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -854.057081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.057081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.457081 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -233.103 Base-Backbone interact. energy: -1.071 local terms energy: -261.233707 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: -84.600 (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: 305 Temperature: 1.100000 Total energy: -828.481444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.481444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.881444 (E_RNA) where: Base-Base interactions energy: -492.347 where: short stacking energy: -235.051 Base-Backbone interact. energy: -0.168 local terms energy: -251.366109 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -713.153325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.753325 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -199.668 Base-Backbone interact. energy: -0.969 local terms energy: -207.954973 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: -86.400 (S_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: 305 Temperature: 1.200000 Total energy: -750.868782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.868782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.268782 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.866 local terms energy: -224.148406 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: -84.600 (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: 305 Temperature: 1.250000 Total energy: -637.834275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.834275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434275 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -150.200 Base-Backbone interact. energy: 1.009 local terms energy: -209.005532 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -596.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495683 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.746 local terms energy: -192.595758 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: -86.400 (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: 305 Temperature: 1.350000 Total energy: -588.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147881 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -124.749 Base-Backbone interact. energy: 1.135 local terms energy: -188.788719 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: -82.800 (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: 306 Temperature: 0.900000 Total energy: -981.366947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.366947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.566947 (E_RNA) where: Base-Base interactions energy: -604.244 where: short stacking energy: -283.142 Base-Backbone interact. energy: -0.904 local terms energy: -293.419519 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -79.061 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -960.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.369329 (E_RNA) where: Base-Base interactions energy: -592.628 where: short stacking energy: -280.529 Base-Backbone interact. energy: -0.921 local terms energy: -282.820177 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -82.744 Dist. restrs. and SS energy: -84.600 (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: 306 Temperature: 1.000000 Total energy: -864.322946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.322946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.922946 (E_RNA) where: Base-Base interactions energy: -518.735 where: short stacking energy: -232.869 Base-Backbone interact. energy: 0.444 local terms energy: -259.631966 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: -86.400 (S_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: 306 Temperature: 1.050000 Total energy: -818.492498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.492498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.892498 (E_RNA) where: Base-Base interactions energy: -473.493 where: short stacking energy: -235.168 Base-Backbone interact. energy: 1.473 local terms energy: -261.872563 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: -84.600 (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: 306 Temperature: 1.100000 Total energy: -796.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.627001 (E_RNA) where: Base-Base interactions energy: -466.963 where: short stacking energy: -210.992 Base-Backbone interact. energy: -0.547 local terms energy: -242.117626 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -785.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.311011 (E_RNA) where: Base-Base interactions energy: -464.661 where: short stacking energy: -216.571 Base-Backbone interact. energy: 0.685 local terms energy: -237.334843 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: -84.600 (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: 306 Temperature: 1.200000 Total energy: -743.462221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.462221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.062221 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -194.227 Base-Backbone interact. energy: 0.244 local terms energy: -228.421389 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: -86.400 (S_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: 306 Temperature: 1.250000 Total energy: -631.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333145 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -145.193 Base-Backbone interact. energy: 1.579 local terms energy: -190.138461 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: -86.400 (S_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: -582.077034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477034 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -148.182 Base-Backbone interact. energy: 0.779 local terms energy: -171.415057 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: -84.600 (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: 306 Temperature: 1.350000 Total energy: -563.839351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239351 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -135.746 Base-Backbone interact. energy: -1.458 local terms energy: -186.886287 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 0.900000 Total energy: -946.049323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.049323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.449323 (E_RNA) where: Base-Base interactions energy: -571.983 where: short stacking energy: -270.891 Base-Backbone interact. energy: -0.341 local terms energy: -289.125657 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -962.402925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.402925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.802925 (E_RNA) where: Base-Base interactions energy: -586.573 where: short stacking energy: -276.586 Base-Backbone interact. energy: 0.005 local terms energy: -291.235401 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -77.952 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.000000 Total energy: -888.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.808349 (E_RNA) where: Base-Base interactions energy: -532.356 where: short stacking energy: -246.213 Base-Backbone interact. energy: -0.065 local terms energy: -269.386982 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: -86.400 (S_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: 307 Temperature: 1.050000 Total energy: -844.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.358901 (E_RNA) where: Base-Base interactions energy: -485.619 where: short stacking energy: -235.015 Base-Backbone interact. energy: -1.465 local terms energy: -273.275283 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.100000 Total energy: -807.020372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.020372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.420372 (E_RNA) where: Base-Base interactions energy: -465.625 where: short stacking energy: -225.960 Base-Backbone interact. energy: -0.393 local terms energy: -256.402107 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -776.096778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.096778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.496778 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -214.014 Base-Backbone interact. energy: 0.121 local terms energy: -233.067908 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.200000 Total energy: -739.518738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.518738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.918738 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -202.530 Base-Backbone interact. energy: 0.999 local terms energy: -221.043874 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.250000 Total energy: -621.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413557 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -136.140 Base-Backbone interact. energy: 1.363 local terms energy: -213.027853 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.300000 Total energy: -583.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421075 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.520 local terms energy: -186.507320 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: -84.600 (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: 307 Temperature: 1.350000 Total energy: -585.922668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.922668 (E_RNA) where: Base-Base interactions energy: -312.518 where: short stacking energy: -128.499 Base-Backbone interact. energy: -1.021 local terms energy: -191.383451 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -979.489435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.489435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.089435 (E_RNA) where: Base-Base interactions energy: -602.047 where: short stacking energy: -278.586 Base-Backbone interact. energy: 1.436 local terms energy: -292.478941 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -944.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.768669 (E_RNA) where: Base-Base interactions energy: -571.616 where: short stacking energy: -251.122 Base-Backbone interact. energy: -1.098 local terms energy: -285.054525 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -86.400 (S_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: 308 Temperature: 1.000000 Total energy: -894.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.633280 (E_RNA) where: Base-Base interactions energy: -539.216 where: short stacking energy: -250.690 Base-Backbone interact. energy: -0.593 local terms energy: -271.823902 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: -82.800 (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: 308 Temperature: 1.050000 Total energy: -841.156502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.156502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.756502 (E_RNA) where: Base-Base interactions energy: -497.538 where: short stacking energy: -226.677 Base-Backbone interact. energy: -1.647 local terms energy: -255.571740 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -86.400 (S_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: 308 Temperature: 1.100000 Total energy: -785.793714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.793714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.193714 (E_RNA) where: Base-Base interactions energy: -463.129 where: short stacking energy: -221.276 Base-Backbone interact. energy: -1.067 local terms energy: -236.997907 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: -84.600 (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: 308 Temperature: 1.150000 Total energy: -783.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554384 (E_RNA) where: Base-Base interactions energy: -448.805 where: short stacking energy: -211.418 Base-Backbone interact. energy: 0.022 local terms energy: -248.770658 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: -86.400 (S_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: 308 Temperature: 1.200000 Total energy: -723.287342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.287342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.887342 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -191.539 Base-Backbone interact. energy: -0.136 local terms energy: -216.062694 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -86.400 (S_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: 308 Temperature: 1.250000 Total energy: -592.931354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331354 (E_RNA) where: Base-Base interactions energy: -320.139 where: short stacking energy: -147.379 Base-Backbone interact. energy: 0.495 local terms energy: -188.687260 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: -84.600 (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: 308 Temperature: 1.300000 Total energy: -614.886574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286574 (E_RNA) where: Base-Base interactions energy: -329.748 where: short stacking energy: -147.029 Base-Backbone interact. energy: 1.372 local terms energy: -201.911071 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: -84.600 (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: 308 Temperature: 1.350000 Total energy: -572.189596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789596 (E_RNA) where: Base-Base interactions energy: -304.069 where: short stacking energy: -150.144 Base-Backbone interact. energy: 0.141 local terms energy: -181.861245 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -978.384370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.384370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.784370 (E_RNA) where: Base-Base interactions energy: -596.642 where: short stacking energy: -287.070 Base-Backbone interact. energy: -0.686 local terms energy: -296.456097 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: -84.600 (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: 309 Temperature: 0.950000 Total energy: -923.628653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.628653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.028653 (E_RNA) where: Base-Base interactions energy: -551.862 where: short stacking energy: -263.325 Base-Backbone interact. energy: -0.278 local terms energy: -286.888044 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: -84.600 (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: 309 Temperature: 1.000000 Total energy: -918.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.936899 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -257.488 Base-Backbone interact. energy: 0.228 local terms energy: -278.773506 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -825.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.372312 (E_RNA) where: Base-Base interactions energy: -485.611 where: short stacking energy: -231.722 Base-Backbone interact. energy: 0.231 local terms energy: -255.992808 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -765.856923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.856923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.256923 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -213.544 Base-Backbone interact. energy: -2.066 local terms energy: -237.310703 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: -84.600 (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: 309 Temperature: 1.150000 Total energy: -791.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.363667 (E_RNA) where: Base-Base interactions energy: -455.554 where: short stacking energy: -215.972 Base-Backbone interact. energy: 0.592 local terms energy: -255.401677 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -81.000 (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: 309 Temperature: 1.200000 Total energy: -704.265347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.265347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665347 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -189.881 Base-Backbone interact. energy: -0.186 local terms energy: -208.258489 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: -84.600 (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: 309 Temperature: 1.250000 Total energy: -612.879730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.879730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279730 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -141.505 Base-Backbone interact. energy: -2.273 local terms energy: -206.922136 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: -84.600 (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: 309 Temperature: 1.300000 Total energy: -607.182743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.782743 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -164.978 Base-Backbone interact. energy: 0.118 local terms energy: -179.698872 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: -86.400 (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: 309 Temperature: 1.350000 Total energy: -558.712935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912935 (E_RNA) where: Base-Base interactions energy: -294.613 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.967 local terms energy: -180.332776 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -970.566497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.566497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.166497 (E_RNA) where: Base-Base interactions energy: -578.985 where: short stacking energy: -274.770 Base-Backbone interact. energy: -0.059 local terms energy: -305.122733 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: -86.400 (S_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: 310 Temperature: 0.950000 Total energy: -891.168311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.168311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.568311 (E_RNA) where: Base-Base interactions energy: -545.721 where: short stacking energy: -263.004 Base-Backbone interact. energy: 0.209 local terms energy: -261.056994 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -84.600 (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: 310 Temperature: 1.000000 Total energy: -915.428345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.428345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.028345 (E_RNA) where: Base-Base interactions energy: -552.232 where: short stacking energy: -258.684 Base-Backbone interact. energy: -0.881 local terms energy: -275.914768 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -85.398 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -850.265833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.465833 (E_RNA) where: Base-Base interactions energy: -504.804 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.632 local terms energy: -262.030516 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: -82.800 (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: 310 Temperature: 1.100000 Total energy: -771.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.279925 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -209.134 Base-Backbone interact. energy: -0.030 local terms energy: -253.953227 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -707.841777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.841777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.841777 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -192.157 Base-Backbone interact. energy: -0.213 local terms energy: -215.366066 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -81.000 (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: 310 Temperature: 1.200000 Total energy: -746.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.862266 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -201.397 Base-Backbone interact. energy: -2.218 local terms energy: -232.259780 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: -84.600 (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: 310 Temperature: 1.250000 Total energy: -628.301392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.301392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701392 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.756 local terms energy: -213.400471 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: -84.600 (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: 310 Temperature: 1.300000 Total energy: -544.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.914274 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.858 local terms energy: -175.130716 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: -82.800 (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: 310 Temperature: 1.350000 Total energy: -575.003521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403521 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.676 local terms energy: -184.151329 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -972.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295238 (E_RNA) where: Base-Base interactions energy: -586.428 where: short stacking energy: -276.747 Base-Backbone interact. energy: -0.645 local terms energy: -299.222605 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -82.444 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -945.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.528210 (E_RNA) where: Base-Base interactions energy: -566.140 where: short stacking energy: -267.510 Base-Backbone interact. energy: 0.941 local terms energy: -295.329352 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -81.407 Dist. restrs. and SS energy: -84.600 (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: 311 Temperature: 1.000000 Total energy: -882.111731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.111731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.311731 (E_RNA) where: Base-Base interactions energy: -529.247 where: short stacking energy: -246.977 Base-Backbone interact. energy: -0.186 local terms energy: -269.879493 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: -82.800 (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: 311 Temperature: 1.050000 Total energy: -867.411561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.411561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.011561 (E_RNA) where: Base-Base interactions energy: -508.705 where: short stacking energy: -226.768 Base-Backbone interact. energy: -1.389 local terms energy: -270.917098 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -86.400 (S_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: 311 Temperature: 1.100000 Total energy: -756.125269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.125269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.525269 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -210.345 Base-Backbone interact. energy: -0.244 local terms energy: -230.496096 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -84.600 (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: 311 Temperature: 1.150000 Total energy: -708.261482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.261482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.861482 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -178.810 Base-Backbone interact. energy: -1.932 local terms energy: -218.039524 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -735.479788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.479788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.079788 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -183.676 Base-Backbone interact. energy: 0.363 local terms energy: -239.556845 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -658.135962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.135962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735962 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.609 local terms energy: -186.884949 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: -86.400 (S_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: 311 Temperature: 1.300000 Total energy: -572.643760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243760 (E_RNA) where: Base-Base interactions energy: -310.062 where: short stacking energy: -138.913 Base-Backbone interact. energy: -1.839 local terms energy: -174.342073 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: -86.400 (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: 311 Temperature: 1.350000 Total energy: -609.983318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.383318 (E_RNA) where: Base-Base interactions energy: -317.833 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.481 local terms energy: -207.069003 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -84.600 (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: 312 Temperature: 0.900000 Total energy: -969.251864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.251864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.651864 (E_RNA) where: Base-Base interactions energy: -586.634 where: short stacking energy: -277.979 Base-Backbone interact. energy: -0.574 local terms energy: -297.444006 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -85.460 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -956.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.807442 (E_RNA) where: Base-Base interactions energy: -581.985 where: short stacking energy: -272.588 Base-Backbone interact. energy: -0.807 local terms energy: -287.015590 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: -86.400 (S_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: 312 Temperature: 1.000000 Total energy: -896.817184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.817184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.417184 (E_RNA) where: Base-Base interactions energy: -525.516 where: short stacking energy: -243.372 Base-Backbone interact. energy: -0.692 local terms energy: -284.208822 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -870.197585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.197585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.797585 (E_RNA) where: Base-Base interactions energy: -526.549 where: short stacking energy: -249.574 Base-Backbone interact. energy: -0.711 local terms energy: -256.536914 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: -86.400 (S_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: 312 Temperature: 1.100000 Total energy: -753.308398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.308398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.108398 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -207.231 Base-Backbone interact. energy: -2.210 local terms energy: -233.985277 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -703.987492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.987492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.387492 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.983 local terms energy: -221.381742 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -697.144235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.144235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744235 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -178.617 Base-Backbone interact. energy: -0.016 local terms energy: -208.836355 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -674.341990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.341990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741990 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -186.542 Base-Backbone interact. energy: -2.244 local terms energy: -195.282772 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: -84.600 (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: 312 Temperature: 1.300000 Total energy: -605.017395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417395 (E_RNA) where: Base-Base interactions energy: -309.722 where: short stacking energy: -143.768 Base-Backbone interact. energy: 1.665 local terms energy: -212.359823 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: -84.600 (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: 312 Temperature: 1.350000 Total energy: -576.469230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.469230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.469230 (E_RNA) where: Base-Base interactions energy: -329.626 where: short stacking energy: -136.600 Base-Backbone interact. energy: 1.386 local terms energy: -167.229207 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: -81.000 (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: 313 Temperature: 0.900000 Total energy: -983.398457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.398457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.998457 (E_RNA) where: Base-Base interactions energy: -598.630 where: short stacking energy: -280.821 Base-Backbone interact. energy: -0.236 local terms energy: -298.132636 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -86.400 (S_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: 313 Temperature: 0.950000 Total energy: -956.013731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.013731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.213731 (E_RNA) where: Base-Base interactions energy: -573.967 where: short stacking energy: -277.981 Base-Backbone interact. energy: -1.137 local terms energy: -298.109459 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: -82.800 (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: 313 Temperature: 1.000000 Total energy: -906.761740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.761740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.161740 (E_RNA) where: Base-Base interactions energy: -541.551 where: short stacking energy: -257.728 Base-Backbone interact. energy: -0.704 local terms energy: -279.905790 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -84.600 (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: 313 Temperature: 1.050000 Total energy: -861.912806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.912806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.512806 (E_RNA) where: Base-Base interactions energy: -527.638 where: short stacking energy: -244.980 Base-Backbone interact. energy: -0.528 local terms energy: -247.346757 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: -86.400 (S_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: 313 Temperature: 1.100000 Total energy: -754.529416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.529416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.129416 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -195.638 Base-Backbone interact. energy: 1.333 local terms energy: -241.343730 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: -86.400 (S_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: 313 Temperature: 1.150000 Total energy: -713.828523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.428523 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -186.136 Base-Backbone interact. energy: 2.394 local terms energy: -237.093864 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -707.132161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.132161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.732161 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -196.511 Base-Backbone interact. energy: 0.276 local terms energy: -227.426139 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -644.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876166 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -158.868 Base-Backbone interact. energy: 3.770 local terms energy: -215.120607 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -595.384946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984946 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -142.721 Base-Backbone interact. energy: 1.408 local terms energy: -193.997135 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: -77.400 (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: 313 Temperature: 1.350000 Total energy: -601.427190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.827190 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -146.771 Base-Backbone interact. energy: 1.253 local terms energy: -190.124453 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -969.328843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.328843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.728843 (E_RNA) where: Base-Base interactions energy: -579.329 where: short stacking energy: -273.064 Base-Backbone interact. energy: -0.659 local terms energy: -304.741321 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: -84.600 (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: 314 Temperature: 0.950000 Total energy: -971.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.052547 (E_RNA) where: Base-Base interactions energy: -601.539 where: short stacking energy: -275.550 Base-Backbone interact. energy: 0.197 local terms energy: -285.710592 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -84.600 (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: 314 Temperature: 1.000000 Total energy: -899.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.180470 (E_RNA) where: Base-Base interactions energy: -561.601 where: short stacking energy: -249.282 Base-Backbone interact. energy: -0.880 local terms energy: -250.699070 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -835.371540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.371540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.771540 (E_RNA) where: Base-Base interactions energy: -491.114 where: short stacking energy: -234.705 Base-Backbone interact. energy: 0.569 local terms energy: -260.226335 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: -84.600 (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: 314 Temperature: 1.100000 Total energy: -732.120269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.120269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.720269 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -191.971 Base-Backbone interact. energy: -0.614 local terms energy: -248.798549 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -708.407731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.407731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.007731 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -176.616 Base-Backbone interact. energy: -2.013 local terms energy: -205.455203 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -681.207510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.207510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807510 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.412 local terms energy: -223.591179 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -639.493334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.493334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093334 (E_RNA) where: Base-Base interactions energy: -360.679 where: short stacking energy: -173.702 Base-Backbone interact. energy: 2.329 local terms energy: -194.742842 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: -86.400 (S_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: 314 Temperature: 1.300000 Total energy: -610.650529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250529 (E_RNA) where: Base-Base interactions energy: -333.999 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.624 local terms energy: -189.627260 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: -86.400 (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: 314 Temperature: 1.350000 Total energy: -547.907926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.307926 (E_RNA) where: Base-Base interactions energy: -285.206 where: short stacking energy: -127.460 Base-Backbone interact. energy: 2.300 local terms energy: -180.401946 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -976.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.170861 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -272.589 Base-Backbone interact. energy: -0.681 local terms energy: -304.427991 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -931.484926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.484926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.684926 (E_RNA) where: Base-Base interactions energy: -556.086 where: short stacking energy: -283.010 Base-Backbone interact. energy: -0.275 local terms energy: -292.323177 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: -82.800 (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: 315 Temperature: 1.000000 Total energy: -894.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.257403 (E_RNA) where: Base-Base interactions energy: -533.410 where: short stacking energy: -239.911 Base-Backbone interact. energy: 4.465 local terms energy: -279.312838 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -835.986338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.986338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.586338 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -203.603 Base-Backbone interact. energy: -0.389 local terms energy: -265.054805 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: -86.400 (S_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: -739.040933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.640933 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -196.894 Base-Backbone interact. energy: 0.033 local terms energy: -237.255912 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -704.215381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.215381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.615381 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.647 local terms energy: -225.279654 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -665.147538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.147538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347538 (E_RNA) where: Base-Base interactions energy: -367.584 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.100 local terms energy: -214.664181 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -82.800 (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: 315 Temperature: 1.250000 Total energy: -641.380835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.380835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980835 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -168.371 Base-Backbone interact. energy: 0.688 local terms energy: -204.555443 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -590.155924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.355924 (E_RNA) where: Base-Base interactions energy: -298.620 where: short stacking energy: -130.470 Base-Backbone interact. energy: 1.185 local terms energy: -209.920806 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: -82.800 (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: 315 Temperature: 1.350000 Total energy: -564.380256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.780256 (E_RNA) where: Base-Base interactions energy: -299.710 where: short stacking energy: -141.052 Base-Backbone interact. energy: 2.095 local terms energy: -182.164899 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -967.590872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.590872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.990872 (E_RNA) where: Base-Base interactions energy: -602.204 where: short stacking energy: -276.641 Base-Backbone interact. energy: 2.328 local terms energy: -283.114853 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: -84.600 (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: 316 Temperature: 0.950000 Total energy: -945.686061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.686061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.286061 (E_RNA) where: Base-Base interactions energy: -579.284 where: short stacking energy: -284.375 Base-Backbone interact. energy: -0.294 local terms energy: -279.708163 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -81.010 Dist. restrs. and SS energy: -86.400 (S_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: -888.752129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.752129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.352129 (E_RNA) where: Base-Base interactions energy: -553.180 where: short stacking energy: -234.431 Base-Backbone interact. energy: 0.714 local terms energy: -249.886290 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -876.504809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.504809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.104809 (E_RNA) where: Base-Base interactions energy: -514.941 where: short stacking energy: -238.553 Base-Backbone interact. energy: -0.648 local terms energy: -274.516469 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -735.072913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.072913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672913 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -193.608 Base-Backbone interact. energy: -0.248 local terms energy: -249.623521 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: -86.400 (S_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: 316 Temperature: 1.150000 Total energy: -734.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304969 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.902 local terms energy: -227.461843 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: -86.400 (S_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: 316 Temperature: 1.200000 Total energy: -659.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229188 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.896 local terms energy: -191.954744 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -639.268732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.268732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668732 (E_RNA) where: Base-Base interactions energy: -358.323 where: short stacking energy: -165.154 Base-Backbone interact. energy: 0.301 local terms energy: -196.646492 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: -84.600 (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: 316 Temperature: 1.300000 Total energy: -600.218103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818103 (E_RNA) where: Base-Base interactions energy: -315.299 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.288 local terms energy: -198.231779 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: -86.400 (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: 316 Temperature: 1.350000 Total energy: -575.589411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.989411 (E_RNA) where: Base-Base interactions energy: -281.740 where: short stacking energy: -123.268 Base-Backbone interact. energy: 0.780 local terms energy: -210.029212 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -973.693855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.293855 (E_RNA) where: Base-Base interactions energy: -596.060 where: short stacking energy: -282.609 Base-Backbone interact. energy: -0.039 local terms energy: -291.195233 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: -86.400 (S_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: -924.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.147122 (E_RNA) where: Base-Base interactions energy: -565.346 where: short stacking energy: -244.568 Base-Backbone interact. energy: -0.436 local terms energy: -272.365788 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -911.557472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.157472 (E_RNA) where: Base-Base interactions energy: -547.432 where: short stacking energy: -253.319 Base-Backbone interact. energy: -0.194 local terms energy: -277.531981 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -854.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.727323 (E_RNA) where: Base-Base interactions energy: -515.166 where: short stacking energy: -233.832 Base-Backbone interact. energy: -1.628 local terms energy: -250.933714 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -758.645553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.645553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.045553 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -207.974 Base-Backbone interact. energy: -1.107 local terms energy: -240.074012 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: -84.600 (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: 317 Temperature: 1.150000 Total energy: -730.370108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.370108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.770108 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -184.775 Base-Backbone interact. energy: -0.092 local terms energy: -233.648325 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: -84.600 (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: 317 Temperature: 1.200000 Total energy: -679.497688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.497688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097688 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -187.969 Base-Backbone interact. energy: 2.357 local terms energy: -188.169387 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: -86.400 (S_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: 317 Temperature: 1.250000 Total energy: -651.874731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.874731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474731 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.537 local terms energy: -178.271881 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -626.453502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.453502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053502 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -151.437 Base-Backbone interact. energy: -2.472 local terms energy: -194.055617 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: -86.400 (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: 317 Temperature: 1.350000 Total energy: -559.254114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.454114 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.729 local terms energy: -175.408894 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -979.635896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.635896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.835896 (E_RNA) where: Base-Base interactions energy: -600.486 where: short stacking energy: -268.424 Base-Backbone interact. energy: -0.305 local terms energy: -296.044797 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: -82.800 (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: 318 Temperature: 0.950000 Total energy: -932.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.792112 (E_RNA) where: Base-Base interactions energy: -580.966 where: short stacking energy: -253.615 Base-Backbone interact. energy: -0.613 local terms energy: -264.212541 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -904.870844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.270844 (E_RNA) where: Base-Base interactions energy: -547.941 where: short stacking energy: -252.892 Base-Backbone interact. energy: -0.214 local terms energy: -272.116702 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -74.315 Dist. restrs. and SS energy: -84.600 (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: 318 Temperature: 1.050000 Total energy: -882.302859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.302859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.902859 (E_RNA) where: Base-Base interactions energy: -529.424 where: short stacking energy: -240.598 Base-Backbone interact. energy: -0.448 local terms energy: -266.030855 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -776.052591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.052591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.652591 (E_RNA) where: Base-Base interactions energy: -458.762 where: short stacking energy: -215.200 Base-Backbone interact. energy: 0.322 local terms energy: -231.212252 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: -86.400 (S_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: 318 Temperature: 1.150000 Total energy: -715.869782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.869782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.469782 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.775 local terms energy: -231.143856 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -638.971942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.971942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371942 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.960 local terms energy: -201.306171 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: -84.600 (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: 318 Temperature: 1.250000 Total energy: -635.386364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.386364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386364 (E_RNA) where: Base-Base interactions energy: -320.663 where: short stacking energy: -150.934 Base-Backbone interact. energy: 1.132 local terms energy: -234.855588 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: -81.000 (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: 318 Temperature: 1.300000 Total energy: -594.549915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149915 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -143.115 Base-Backbone interact. energy: -1.325 local terms energy: -172.342000 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: -86.400 (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: 318 Temperature: 1.350000 Total energy: -543.732326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.132326 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.342 local terms energy: -163.964877 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -980.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.861462 (E_RNA) where: Base-Base interactions energy: -604.444 where: short stacking energy: -280.852 Base-Backbone interact. energy: -0.331 local terms energy: -289.086487 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -86.748 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -935.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.975712 (E_RNA) where: Base-Base interactions energy: -580.302 where: short stacking energy: -257.453 Base-Backbone interact. energy: 2.299 local terms energy: -270.972840 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: -86.400 (S_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: 319 Temperature: 1.000000 Total energy: -913.074137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.074137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.674137 (E_RNA) where: Base-Base interactions energy: -568.696 where: short stacking energy: -257.004 Base-Backbone interact. energy: -0.683 local terms energy: -257.295223 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -853.930892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.930892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530892 (E_RNA) where: Base-Base interactions energy: -505.306 where: short stacking energy: -227.341 Base-Backbone interact. energy: 0.048 local terms energy: -262.272747 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -86.400 (S_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: 319 Temperature: 1.100000 Total energy: -790.058700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.058700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.658700 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -219.983 Base-Backbone interact. energy: -0.841 local terms energy: -246.172578 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: -86.400 (S_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: 319 Temperature: 1.150000 Total energy: -683.970155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.970155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370155 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -161.706 Base-Backbone interact. energy: 0.221 local terms energy: -206.524607 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -633.313872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.313872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913872 (E_RNA) where: Base-Base interactions energy: -345.227 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.135 local terms energy: -201.551469 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: -86.400 (S_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: 319 Temperature: 1.250000 Total energy: -627.155160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.155160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755160 (E_RNA) where: Base-Base interactions energy: -343.421 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.960 local terms energy: -196.373621 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: -86.400 (S_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: 319 Temperature: 1.300000 Total energy: -597.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648677 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -142.833 Base-Backbone interact. energy: -1.924 local terms energy: -216.330425 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -615.223868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.223868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623868 (E_RNA) where: Base-Base interactions energy: -321.420 where: short stacking energy: -142.529 Base-Backbone interact. energy: -1.882 local terms energy: -207.321651 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -978.732077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.732077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.332077 (E_RNA) where: Base-Base interactions energy: -587.724 where: short stacking energy: -272.741 Base-Backbone interact. energy: -0.699 local terms energy: -303.909403 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -84.975 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -961.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.355101 (E_RNA) where: Base-Base interactions energy: -582.359 where: short stacking energy: -277.967 Base-Backbone interact. energy: -0.065 local terms energy: -294.930848 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -84.600 (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: 320 Temperature: 1.000000 Total energy: -900.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.708099 (E_RNA) where: Base-Base interactions energy: -560.528 where: short stacking energy: -232.025 Base-Backbone interact. energy: -1.706 local terms energy: -253.474559 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: -84.600 (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: 320 Temperature: 1.050000 Total energy: -870.193448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.593448 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -247.106 Base-Backbone interact. energy: -0.790 local terms energy: -267.814438 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: -84.600 (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: 320 Temperature: 1.100000 Total energy: -796.752131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.752131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.152131 (E_RNA) where: Base-Base interactions energy: -460.269 where: short stacking energy: -227.260 Base-Backbone interact. energy: -0.467 local terms energy: -251.415340 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: -84.600 (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: 320 Temperature: 1.150000 Total energy: -739.539285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.539285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.139285 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -207.818 Base-Backbone interact. energy: -0.575 local terms energy: -234.600956 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -691.485944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.485944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.485944 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -185.355 Base-Backbone interact. energy: -0.920 local terms energy: -206.952290 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -81.000 (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: 320 Temperature: 1.250000 Total energy: -612.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873212 (E_RNA) where: Base-Base interactions energy: -353.172 where: short stacking energy: -171.269 Base-Backbone interact. energy: 1.772 local terms energy: -180.473177 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: -81.000 (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: 320 Temperature: 1.300000 Total energy: -586.098564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.498564 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.880 local terms energy: -161.236222 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: -84.600 (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: 320 Temperature: 1.350000 Total energy: -582.766408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.366408 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -136.102 Base-Backbone interact. energy: 3.112 local terms energy: -166.219360 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -966.182740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.182740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.382740 (E_RNA) where: Base-Base interactions energy: -591.514 where: short stacking energy: -276.839 Base-Backbone interact. energy: 0.549 local terms energy: -292.418014 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: -82.800 (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: 321 Temperature: 0.950000 Total energy: -930.694738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.694738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.294738 (E_RNA) where: Base-Base interactions energy: -568.798 where: short stacking energy: -268.998 Base-Backbone interact. energy: -0.215 local terms energy: -275.281737 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -86.400 (S_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: 321 Temperature: 1.000000 Total energy: -900.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.401357 (E_RNA) where: Base-Base interactions energy: -546.961 where: short stacking energy: -242.445 Base-Backbone interact. energy: -0.506 local terms energy: -267.934448 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: -84.600 (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: 321 Temperature: 1.050000 Total energy: -868.184066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.184066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.784066 (E_RNA) where: Base-Base interactions energy: -535.431 where: short stacking energy: -248.004 Base-Backbone interact. energy: -0.683 local terms energy: -245.670564 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: -86.400 (S_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: 321 Temperature: 1.100000 Total energy: -805.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.778267 (E_RNA) where: Base-Base interactions energy: -479.932 where: short stacking energy: -206.352 Base-Backbone interact. energy: 1.965 local terms energy: -240.811398 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -710.659269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.659269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.059269 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -184.167 Base-Backbone interact. energy: -0.043 local terms energy: -219.986653 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: -84.600 (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: 321 Temperature: 1.200000 Total energy: -724.130832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.130832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.530832 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -188.414 Base-Backbone interact. energy: 0.692 local terms energy: -225.429680 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: -84.600 (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: 321 Temperature: 1.250000 Total energy: -631.827107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.827107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427107 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.870 local terms energy: -189.110204 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: -86.400 (S_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: 321 Temperature: 1.300000 Total energy: -567.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.580614 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.531 local terms energy: -162.102154 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: -79.200 (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: 321 Temperature: 1.350000 Total energy: -586.738796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338796 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -125.183 Base-Backbone interact. energy: 2.429 local terms energy: -191.385002 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -978.049230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.449230 (E_RNA) where: Base-Base interactions energy: -597.490 where: short stacking energy: -283.930 Base-Backbone interact. energy: -0.678 local terms energy: -295.281858 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -80.392 Dist. restrs. and SS energy: -84.600 (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: 322 Temperature: 0.950000 Total energy: -929.790182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.790182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.390182 (E_RNA) where: Base-Base interactions energy: -572.355 where: short stacking energy: -282.290 Base-Backbone interact. energy: -0.321 local terms energy: -270.713813 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -86.400 (S_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: 322 Temperature: 1.000000 Total energy: -911.256007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.256007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.856007 (E_RNA) where: Base-Base interactions energy: -568.381 where: short stacking energy: -249.151 Base-Backbone interact. energy: 0.385 local terms energy: -256.860259 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -887.778147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.778147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.378147 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -250.589 Base-Backbone interact. energy: -0.125 local terms energy: -263.077194 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: -86.400 (S_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: 322 Temperature: 1.100000 Total energy: -805.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.261424 (E_RNA) where: Base-Base interactions energy: -491.447 where: short stacking energy: -228.318 Base-Backbone interact. energy: -0.699 local terms energy: -229.115340 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: -84.600 (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: 322 Temperature: 1.150000 Total energy: -703.015873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.415873 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -177.676 Base-Backbone interact. energy: 0.024 local terms energy: -224.116171 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -84.600 (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: 322 Temperature: 1.200000 Total energy: -707.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.695954 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -173.669 Base-Backbone interact. energy: 2.850 local terms energy: -226.101080 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -631.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849615 (E_RNA) where: Base-Base interactions energy: -329.290 where: short stacking energy: -180.460 Base-Backbone interact. energy: -1.197 local terms energy: -214.362141 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: -86.400 (S_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: -637.894887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.894887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294887 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -164.673 Base-Backbone interact. energy: 0.812 local terms energy: -181.131023 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -581.931899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531899 (E_RNA) where: Base-Base interactions energy: -309.530 where: short stacking energy: -139.491 Base-Backbone interact. energy: 1.016 local terms energy: -187.018374 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -991.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.864872 (E_RNA) where: Base-Base interactions energy: -607.616 where: short stacking energy: -279.031 Base-Backbone interact. energy: -1.108 local terms energy: -296.141126 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -84.168 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -923.286827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.886827 (E_RNA) where: Base-Base interactions energy: -561.297 where: short stacking energy: -255.576 Base-Backbone interact. energy: -0.237 local terms energy: -275.353138 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: -86.400 (S_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: 323 Temperature: 1.000000 Total energy: -888.831855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.831855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.231855 (E_RNA) where: Base-Base interactions energy: -534.601 where: short stacking energy: -247.508 Base-Backbone interact. energy: -1.519 local terms energy: -268.111702 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -84.600 (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: 323 Temperature: 1.050000 Total energy: -885.779140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.779140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.179140 (E_RNA) where: Base-Base interactions energy: -528.654 where: short stacking energy: -253.087 Base-Backbone interact. energy: -0.633 local terms energy: -271.892445 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: -84.600 (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: 323 Temperature: 1.100000 Total energy: -761.646618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.846618 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -201.275 Base-Backbone interact. energy: -0.615 local terms energy: -232.246493 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: -82.800 (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: 323 Temperature: 1.150000 Total energy: -699.357554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.357554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957554 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -180.914 Base-Backbone interact. energy: -0.799 local terms energy: -215.978555 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -86.400 (S_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: 323 Temperature: 1.200000 Total energy: -740.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408677 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -196.678 Base-Backbone interact. energy: 0.869 local terms energy: -227.956911 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: -84.600 (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: 323 Temperature: 1.250000 Total energy: -690.619540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.619540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619540 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -172.591 Base-Backbone interact. energy: 1.028 local terms energy: -221.157327 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: -81.000 (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: 323 Temperature: 1.300000 Total energy: -596.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.554218 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.830 local terms energy: -190.035929 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -567.930898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.330898 (E_RNA) where: Base-Base interactions energy: -314.176 where: short stacking energy: -140.291 Base-Backbone interact. energy: 2.224 local terms energy: -171.378440 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -987.910369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.910369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.510369 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -283.305 Base-Backbone interact. energy: -1.014 local terms energy: -296.492095 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -86.251 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -931.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.493321 (E_RNA) where: Base-Base interactions energy: -565.922 where: short stacking energy: -260.057 Base-Backbone interact. energy: -0.429 local terms energy: -279.142672 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -908.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.802592 (E_RNA) where: Base-Base interactions energy: -538.554 where: short stacking energy: -246.251 Base-Backbone interact. energy: -1.131 local terms energy: -282.117388 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -86.400 (S_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: 324 Temperature: 1.050000 Total energy: -856.349937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.349937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.749937 (E_RNA) where: Base-Base interactions energy: -514.494 where: short stacking energy: -236.654 Base-Backbone interact. energy: 0.142 local terms energy: -257.397979 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: -84.600 (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: 324 Temperature: 1.100000 Total energy: -784.047640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.047640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.647640 (E_RNA) where: Base-Base interactions energy: -458.271 where: short stacking energy: -208.828 Base-Backbone interact. energy: -1.573 local terms energy: -237.803580 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -692.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172143 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.212 local terms energy: -227.494158 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: -84.600 (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: 324 Temperature: 1.200000 Total energy: -704.002247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.002247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.402247 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -199.040 Base-Backbone interact. energy: -1.107 local terms energy: -206.700238 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: -84.600 (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: 324 Temperature: 1.250000 Total energy: -684.384118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.384118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984118 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.074 local terms energy: -223.159928 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -591.025971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.625971 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.447 local terms energy: -189.733537 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -558.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.711621 (E_RNA) where: Base-Base interactions energy: -304.251 where: short stacking energy: -135.477 Base-Backbone interact. energy: -1.372 local terms energy: -168.088586 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -980.027013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.627013 (E_RNA) where: Base-Base interactions energy: -604.970 where: short stacking energy: -282.898 Base-Backbone interact. energy: -0.433 local terms energy: -288.223843 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -80.069 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -921.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.233281 (E_RNA) where: Base-Base interactions energy: -559.565 where: short stacking energy: -258.566 Base-Backbone interact. energy: 0.350 local terms energy: -276.017671 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: -86.400 (S_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: 325 Temperature: 1.000000 Total energy: -911.378998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.378998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.778998 (E_RNA) where: Base-Base interactions energy: -539.677 where: short stacking energy: -252.136 Base-Backbone interact. energy: -0.740 local terms energy: -286.362273 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: -84.600 (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: 325 Temperature: 1.050000 Total energy: -818.233585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.233585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.833585 (E_RNA) where: Base-Base interactions energy: -473.065 where: short stacking energy: -231.175 Base-Backbone interact. energy: 0.900 local terms energy: -259.668886 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -86.400 (S_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: 325 Temperature: 1.100000 Total energy: -825.579405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.579405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.179405 (E_RNA) where: Base-Base interactions energy: -494.631 where: short stacking energy: -237.691 Base-Backbone interact. energy: -0.159 local terms energy: -244.389318 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -86.400 (S_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: -753.543738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.543738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.143738 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -206.207 Base-Backbone interact. energy: -0.542 local terms energy: -233.384143 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -678.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214436 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -171.716 Base-Backbone interact. energy: 0.086 local terms energy: -214.204008 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: -82.800 (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: 325 Temperature: 1.250000 Total energy: -629.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950098 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -148.129 Base-Backbone interact. energy: 3.776 local terms energy: -193.634714 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: -84.600 (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: 325 Temperature: 1.300000 Total energy: -579.018964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.418964 (E_RNA) where: Base-Base interactions energy: -300.590 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.538 local terms energy: -193.290505 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -583.120017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320017 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -137.885 Base-Backbone interact. energy: 2.465 local terms energy: -204.702782 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1003.299413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.299413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.899413 (E_RNA) where: Base-Base interactions energy: -616.882 where: short stacking energy: -288.768 Base-Backbone interact. energy: -0.308 local terms energy: -299.709286 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -88.497 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -914.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.965755 (E_RNA) where: Base-Base interactions energy: -555.680 where: short stacking energy: -260.348 Base-Backbone interact. energy: 0.415 local terms energy: -274.701259 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: -84.600 (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: 326 Temperature: 1.000000 Total energy: -897.969141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.969141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.569141 (E_RNA) where: Base-Base interactions energy: -544.406 where: short stacking energy: -250.783 Base-Backbone interact. energy: -0.285 local terms energy: -266.877761 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -849.407156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.407156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.007156 (E_RNA) where: Base-Base interactions energy: -501.450 where: short stacking energy: -226.737 Base-Backbone interact. energy: -0.717 local terms energy: -260.840820 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: -86.400 (S_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: 326 Temperature: 1.100000 Total energy: -834.295581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.295581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.895581 (E_RNA) where: Base-Base interactions energy: -510.520 where: short stacking energy: -239.956 Base-Backbone interact. energy: -1.827 local terms energy: -235.548928 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: -86.400 (S_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: -784.881775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.881775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.281775 (E_RNA) where: Base-Base interactions energy: -451.028 where: short stacking energy: -231.180 Base-Backbone interact. energy: 0.612 local terms energy: -249.865008 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: -84.600 (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: 326 Temperature: 1.200000 Total energy: -726.685346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.685346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.085346 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -193.641 Base-Backbone interact. energy: -0.651 local terms energy: -223.767375 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: -84.600 (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: 326 Temperature: 1.250000 Total energy: -606.504794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504794 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.724 local terms energy: -196.465505 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: -81.000 (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: 326 Temperature: 1.300000 Total energy: -579.346686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.746686 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -132.840 Base-Backbone interact. energy: -2.138 local terms energy: -190.979191 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -587.569255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569255 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.453 local terms energy: -211.304521 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -990.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.333663 (E_RNA) where: Base-Base interactions energy: -599.064 where: short stacking energy: -294.465 Base-Backbone interact. energy: -1.156 local terms energy: -306.113108 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: -84.600 (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: 327 Temperature: 0.950000 Total energy: -925.672468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.672468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.272468 (E_RNA) where: Base-Base interactions energy: -559.493 where: short stacking energy: -259.581 Base-Backbone interact. energy: -1.503 local terms energy: -278.276477 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: -86.400 (S_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: 327 Temperature: 1.000000 Total energy: -887.379776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.379776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.979776 (E_RNA) where: Base-Base interactions energy: -533.486 where: short stacking energy: -232.807 Base-Backbone interact. energy: -0.342 local terms energy: -267.152354 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: -86.400 (S_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: 327 Temperature: 1.050000 Total energy: -834.677574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.677574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.877574 (E_RNA) where: Base-Base interactions energy: -492.177 where: short stacking energy: -232.580 Base-Backbone interact. energy: -0.526 local terms energy: -259.174055 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: -82.800 (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: 327 Temperature: 1.100000 Total energy: -805.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.475900 (E_RNA) where: Base-Base interactions energy: -470.989 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.950 local terms energy: -247.536758 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -86.400 (S_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: 327 Temperature: 1.150000 Total energy: -788.001669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.001669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.601669 (E_RNA) where: Base-Base interactions energy: -451.222 where: short stacking energy: -221.201 Base-Backbone interact. energy: -1.185 local terms energy: -249.194253 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -706.902561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.902561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.102561 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -178.110 Base-Backbone interact. energy: 0.544 local terms energy: -210.498601 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: -82.800 (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: 327 Temperature: 1.250000 Total energy: -581.470834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870834 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -158.265 Base-Backbone interact. energy: 1.417 local terms energy: -178.758179 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: -84.600 (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: -584.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255813 (E_RNA) where: Base-Base interactions energy: -321.690 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.571 local terms energy: -177.994749 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -557.651011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851011 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.100 local terms energy: -178.966025 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -995.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.979332 (E_RNA) where: Base-Base interactions energy: -590.025 where: short stacking energy: -293.283 Base-Backbone interact. energy: -1.314 local terms energy: -317.639815 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -926.894604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.894604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.494604 (E_RNA) where: Base-Base interactions energy: -560.361 where: short stacking energy: -263.288 Base-Backbone interact. energy: -0.361 local terms energy: -279.772656 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: -86.400 (S_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: 328 Temperature: 1.000000 Total energy: -917.286540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.286540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.686540 (E_RNA) where: Base-Base interactions energy: -536.157 where: short stacking energy: -248.704 Base-Backbone interact. energy: -0.820 local terms energy: -295.709252 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: -84.600 (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: 328 Temperature: 1.050000 Total energy: -824.259699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.259699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.659699 (E_RNA) where: Base-Base interactions energy: -490.184 where: short stacking energy: -217.304 Base-Backbone interact. energy: -0.445 local terms energy: -249.030284 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: -84.600 (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: 328 Temperature: 1.100000 Total energy: -814.605729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.605729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.205729 (E_RNA) where: Base-Base interactions energy: -474.132 where: short stacking energy: -229.628 Base-Backbone interact. energy: -0.104 local terms energy: -253.969328 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: -86.400 (S_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: 328 Temperature: 1.150000 Total energy: -795.549948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.549948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.949948 (E_RNA) where: Base-Base interactions energy: -466.243 where: short stacking energy: -232.837 Base-Backbone interact. energy: -0.536 local terms energy: -244.170570 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: -84.600 (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: 328 Temperature: 1.200000 Total energy: -666.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257533 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -186.057 Base-Backbone interact. energy: 0.471 local terms energy: -208.261412 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -615.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.824023 (E_RNA) where: Base-Base interactions energy: -339.988 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.613 local terms energy: -190.222521 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -575.316500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.716500 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.703 local terms energy: -195.039891 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: -84.600 (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: 328 Temperature: 1.350000 Total energy: -570.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561448 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.418 local terms energy: -182.480624 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -991.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.712150 (E_RNA) where: Base-Base interactions energy: -591.235 where: short stacking energy: -282.075 Base-Backbone interact. energy: -0.653 local terms energy: -312.823960 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -932.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.777424 (E_RNA) where: Base-Base interactions energy: -554.064 where: short stacking energy: -263.741 Base-Backbone interact. energy: -0.528 local terms energy: -291.185676 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -881.787557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.787557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.387557 (E_RNA) where: Base-Base interactions energy: -520.899 where: short stacking energy: -240.554 Base-Backbone interact. energy: -1.813 local terms energy: -272.675552 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -841.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.856699 (E_RNA) where: Base-Base interactions energy: -488.973 where: short stacking energy: -243.986 Base-Backbone interact. energy: -1.378 local terms energy: -264.505484 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: -86.400 (S_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: 329 Temperature: 1.100000 Total energy: -803.241664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.841664 (E_RNA) where: Base-Base interactions energy: -479.118 where: short stacking energy: -210.180 Base-Backbone interact. energy: -1.589 local terms energy: -236.134337 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -804.936736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.936736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.336736 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -208.884 Base-Backbone interact. energy: 0.091 local terms energy: -262.023648 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: -84.600 (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: 329 Temperature: 1.200000 Total energy: -629.832478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.832478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432478 (E_RNA) where: Base-Base interactions energy: -337.258 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.115 local terms energy: -206.059701 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -612.088397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.088397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688397 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -149.585 Base-Backbone interact. energy: -1.435 local terms energy: -211.245596 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -603.249928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.849928 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -158.079 Base-Backbone interact. energy: 1.702 local terms energy: -193.128737 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -86.400 (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: 329 Temperature: 1.350000 Total energy: -604.388629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788629 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.591 local terms energy: -187.332593 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -989.949291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.949291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.349291 (E_RNA) where: Base-Base interactions energy: -591.856 where: short stacking energy: -290.520 Base-Backbone interact. energy: -1.109 local terms energy: -312.384342 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -86.988 Dist. restrs. and SS energy: -84.600 (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: 330 Temperature: 0.950000 Total energy: -922.642173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.642173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.042173 (E_RNA) where: Base-Base interactions energy: -564.558 where: short stacking energy: -270.301 Base-Backbone interact. energy: -0.542 local terms energy: -272.942310 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: -84.600 (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: 330 Temperature: 1.000000 Total energy: -899.440145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.440145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.040145 (E_RNA) where: Base-Base interactions energy: -530.747 where: short stacking energy: -242.884 Base-Backbone interact. energy: -0.417 local terms energy: -281.875855 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: -86.400 (S_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: 330 Temperature: 1.050000 Total energy: -834.684855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.684855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.084855 (E_RNA) where: Base-Base interactions energy: -495.425 where: short stacking energy: -248.555 Base-Backbone interact. energy: -0.729 local terms energy: -253.930331 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: -84.600 (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: 330 Temperature: 1.100000 Total energy: -812.930731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.930731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.530731 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -231.591 Base-Backbone interact. energy: 0.274 local terms energy: -247.544884 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: -86.400 (S_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: 330 Temperature: 1.150000 Total energy: -788.284490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.284490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.884490 (E_RNA) where: Base-Base interactions energy: -472.559 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.746 local terms energy: -228.578966 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -663.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084082 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.053 local terms energy: -199.114501 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -609.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768993 (E_RNA) where: Base-Base interactions energy: -329.934 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.025 local terms energy: -194.809819 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -595.980235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.180235 (E_RNA) where: Base-Base interactions energy: -311.029 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.658 local terms energy: -201.492954 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: -82.800 (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: 330 Temperature: 1.350000 Total energy: -558.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011967 (E_RNA) where: Base-Base interactions energy: -297.028 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.648 local terms energy: -174.336169 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -998.319583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.319583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.719583 (E_RNA) where: Base-Base interactions energy: -603.768 where: short stacking energy: -289.509 Base-Backbone interact. energy: -0.966 local terms energy: -308.985441 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: -84.600 (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: 331 Temperature: 0.950000 Total energy: -932.403760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.403760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.803760 (E_RNA) where: Base-Base interactions energy: -555.967 where: short stacking energy: -267.445 Base-Backbone interact. energy: -0.190 local terms energy: -291.646396 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: -84.600 (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: 331 Temperature: 1.000000 Total energy: -911.105382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.105382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.505382 (E_RNA) where: Base-Base interactions energy: -550.360 where: short stacking energy: -259.818 Base-Backbone interact. energy: -0.252 local terms energy: -275.893177 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: -84.600 (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: 331 Temperature: 1.050000 Total energy: -867.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.043811 (E_RNA) where: Base-Base interactions energy: -510.413 where: short stacking energy: -255.630 Base-Backbone interact. energy: -1.343 local terms energy: -269.287158 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: -86.400 (S_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: 331 Temperature: 1.100000 Total energy: -807.623486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.623486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.023486 (E_RNA) where: Base-Base interactions energy: -480.239 where: short stacking energy: -239.626 Base-Backbone interact. energy: -0.625 local terms energy: -242.159054 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: -84.600 (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: 331 Temperature: 1.150000 Total energy: -828.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.575133 (E_RNA) where: Base-Base interactions energy: -474.473 where: short stacking energy: -221.894 Base-Backbone interact. energy: -0.816 local terms energy: -267.286061 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -677.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752892 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.633 local terms energy: -196.621430 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: -84.600 (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: 331 Temperature: 1.250000 Total energy: -636.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552389 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -170.074 Base-Backbone interact. energy: 0.069 local terms energy: -200.071899 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -587.764831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364831 (E_RNA) where: Base-Base interactions energy: -311.992 where: short stacking energy: -136.898 Base-Backbone interact. energy: -1.774 local terms energy: -187.599402 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: -86.400 (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: 331 Temperature: 1.350000 Total energy: -561.037138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037138 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.628 local terms energy: -180.439013 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -996.008864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.008864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.408864 (E_RNA) where: Base-Base interactions energy: -613.196 where: short stacking energy: -282.612 Base-Backbone interact. energy: -1.055 local terms energy: -297.157349 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: -84.600 (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: 332 Temperature: 0.950000 Total energy: -933.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.880475 (E_RNA) where: Base-Base interactions energy: -558.213 where: short stacking energy: -274.846 Base-Backbone interact. energy: -1.821 local terms energy: -290.845867 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: -82.800 (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: 332 Temperature: 1.000000 Total energy: -912.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.479247 (E_RNA) where: Base-Base interactions energy: -544.343 where: short stacking energy: -250.511 Base-Backbone interact. energy: 2.845 local terms energy: -287.980717 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: -82.800 (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: 332 Temperature: 1.050000 Total energy: -816.976536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.976536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.576536 (E_RNA) where: Base-Base interactions energy: -476.983 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.569 local terms energy: -253.023959 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: -86.400 (S_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: 332 Temperature: 1.100000 Total energy: -837.014526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.014526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.414526 (E_RNA) where: Base-Base interactions energy: -503.583 where: short stacking energy: -224.719 Base-Backbone interact. energy: -2.466 local terms energy: -246.364769 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: -84.600 (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: 332 Temperature: 1.150000 Total energy: -787.444861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.444861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.644861 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -213.514 Base-Backbone interact. energy: -1.519 local terms energy: -252.367974 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -82.800 (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: 332 Temperature: 1.200000 Total energy: -654.116842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.116842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316842 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -159.389 Base-Backbone interact. energy: -1.092 local terms energy: -223.227441 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -82.800 (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: 332 Temperature: 1.250000 Total energy: -656.767220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.767220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967220 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.002 local terms energy: -197.729702 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -82.800 (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: 332 Temperature: 1.300000 Total energy: -579.079290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479290 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -129.323 Base-Backbone interact. energy: 0.208 local terms energy: -180.895602 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -545.076323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476323 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -132.551 Base-Backbone interact. energy: 0.350 local terms energy: -175.925652 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1001.714525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.714525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.314525 (E_RNA) where: Base-Base interactions energy: -607.635 where: short stacking energy: -279.618 Base-Backbone interact. energy: -1.853 local terms energy: -305.826568 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -941.953506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.953506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.353506 (E_RNA) where: Base-Base interactions energy: -565.299 where: short stacking energy: -270.569 Base-Backbone interact. energy: -0.930 local terms energy: -291.124427 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: -84.600 (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: 333 Temperature: 1.000000 Total energy: -874.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.041329 (E_RNA) where: Base-Base interactions energy: -527.675 where: short stacking energy: -240.792 Base-Backbone interact. energy: -0.614 local terms energy: -261.751987 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: -84.600 (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: 333 Temperature: 1.050000 Total energy: -828.448246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.448246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.048246 (E_RNA) where: Base-Base interactions energy: -476.110 where: short stacking energy: -223.912 Base-Backbone interact. energy: -0.753 local terms energy: -265.185561 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: -86.400 (S_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: 333 Temperature: 1.100000 Total energy: -801.069790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.069790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.669790 (E_RNA) where: Base-Base interactions energy: -466.568 where: short stacking energy: -220.461 Base-Backbone interact. energy: -1.041 local terms energy: -247.060695 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: -86.400 (S_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: 333 Temperature: 1.150000 Total energy: -742.984407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.984407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.584407 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -200.515 Base-Backbone interact. energy: -1.864 local terms energy: -225.478520 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: -86.400 (S_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: 333 Temperature: 1.200000 Total energy: -629.571497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.571497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.171497 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.764 local terms energy: -204.647895 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -645.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403605 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.351 local terms energy: -198.126283 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -84.600 (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: 333 Temperature: 1.300000 Total energy: -582.913325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313325 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.454 local terms energy: -177.084249 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -561.725272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.325272 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.915 local terms energy: -157.467226 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -987.699337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.099337 (E_RNA) where: Base-Base interactions energy: -618.317 where: short stacking energy: -273.678 Base-Backbone interact. energy: -3.080 local terms energy: -281.702971 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: -84.600 (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: 334 Temperature: 0.950000 Total energy: -922.682623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.682623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.282623 (E_RNA) where: Base-Base interactions energy: -548.732 where: short stacking energy: -265.356 Base-Backbone interact. energy: -1.518 local terms energy: -286.031954 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: -86.400 (S_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: 334 Temperature: 1.000000 Total energy: -889.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332227 (E_RNA) where: Base-Base interactions energy: -519.109 where: short stacking energy: -237.670 Base-Backbone interact. energy: -0.624 local terms energy: -283.599030 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: -86.400 (S_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: 334 Temperature: 1.050000 Total energy: -810.544031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.544031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.944031 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -222.876 Base-Backbone interact. energy: -2.176 local terms energy: -256.978176 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: -84.600 (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: 334 Temperature: 1.100000 Total energy: -820.008463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.008463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.408463 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -226.244 Base-Backbone interact. energy: -0.274 local terms energy: -258.187079 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -84.600 (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: 334 Temperature: 1.150000 Total energy: -701.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989475 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -179.898 Base-Backbone interact. energy: -0.411 local terms energy: -238.898686 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: -79.200 (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: 334 Temperature: 1.200000 Total energy: -650.441788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.441788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641788 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.952 local terms energy: -220.115587 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: -82.800 (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: 334 Temperature: 1.250000 Total energy: -638.246726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.246726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646726 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -159.924 Base-Backbone interact. energy: -1.774 local terms energy: -194.120041 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: -84.600 (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: 334 Temperature: 1.300000 Total energy: -600.530721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.530721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930721 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -156.216 Base-Backbone interact. energy: -2.304 local terms energy: -185.881708 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -581.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872740 (E_RNA) where: Base-Base interactions energy: -329.203 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.959 local terms energy: -166.710680 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -995.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.831650 (E_RNA) where: Base-Base interactions energy: -618.987 where: short stacking energy: -298.089 Base-Backbone interact. energy: -0.821 local terms energy: -289.023868 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -82.711 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -907.740482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.740482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.140482 (E_RNA) where: Base-Base interactions energy: -547.170 where: short stacking energy: -243.246 Base-Backbone interact. energy: -0.844 local terms energy: -275.125774 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: -84.600 (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: 335 Temperature: 1.000000 Total energy: -891.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.888005 (E_RNA) where: Base-Base interactions energy: -544.401 where: short stacking energy: -265.835 Base-Backbone interact. energy: 1.017 local terms energy: -265.504599 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: -82.800 (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: 335 Temperature: 1.050000 Total energy: -829.749002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.749002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949002 (E_RNA) where: Base-Base interactions energy: -477.814 where: short stacking energy: -230.593 Base-Backbone interact. energy: -1.924 local terms energy: -267.210316 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: -82.800 (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: 335 Temperature: 1.100000 Total energy: -811.884484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.884484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.284484 (E_RNA) where: Base-Base interactions energy: -471.697 where: short stacking energy: -215.359 Base-Backbone interact. energy: -0.677 local terms energy: -254.909619 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: -84.600 (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: 335 Temperature: 1.150000 Total energy: -731.582508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.582508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.182508 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -201.014 Base-Backbone interact. energy: 0.120 local terms energy: -230.132893 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -652.535476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.535476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535476 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -157.551 Base-Backbone interact. energy: 0.411 local terms energy: -224.608303 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: -81.000 (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: 335 Temperature: 1.250000 Total energy: -614.090512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.090512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490512 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -151.746 Base-Backbone interact. energy: 1.169 local terms energy: -204.535379 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: -84.600 (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: 335 Temperature: 1.300000 Total energy: -623.524170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.524170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124170 (E_RNA) where: Base-Base interactions energy: -332.589 where: short stacking energy: -158.171 Base-Backbone interact. energy: -1.317 local terms energy: -203.218807 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -531.656154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256154 (E_RNA) where: Base-Base interactions energy: -283.754 where: short stacking energy: -96.249 Base-Backbone interact. energy: 0.824 local terms energy: -162.326367 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -971.421473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.421473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.821473 (E_RNA) where: Base-Base interactions energy: -589.161 where: short stacking energy: -259.854 Base-Backbone interact. energy: -0.988 local terms energy: -296.672274 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: -84.600 (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: 336 Temperature: 0.950000 Total energy: -936.762392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.762392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.362392 (E_RNA) where: Base-Base interactions energy: -569.839 where: short stacking energy: -250.371 Base-Backbone interact. energy: 2.307 local terms energy: -282.830845 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: -86.400 (S_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: 336 Temperature: 1.000000 Total energy: -912.776165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.776165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.376165 (E_RNA) where: Base-Base interactions energy: -562.276 where: short stacking energy: -273.702 Base-Backbone interact. energy: -0.768 local terms energy: -263.332175 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -832.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.013281 (E_RNA) where: Base-Base interactions energy: -481.926 where: short stacking energy: -210.933 Base-Backbone interact. energy: -0.691 local terms energy: -263.396766 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: -86.400 (S_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: 336 Temperature: 1.100000 Total energy: -768.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.854631 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -208.145 Base-Backbone interact. energy: 1.309 local terms energy: -240.249702 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -779.352249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.352249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.952249 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -207.400 Base-Backbone interact. energy: 4.719 local terms energy: -253.398983 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -647.799912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.799912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199912 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -168.734 Base-Backbone interact. energy: 0.094 local terms energy: -201.093662 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: -84.600 (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: 336 Temperature: 1.250000 Total energy: -603.911671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111671 (E_RNA) where: Base-Base interactions energy: -336.765 where: short stacking energy: -135.771 Base-Backbone interact. energy: -1.004 local terms energy: -183.341781 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -82.800 (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: 336 Temperature: 1.300000 Total energy: -647.357270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.357270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957270 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -167.331 Base-Backbone interact. energy: 0.017 local terms energy: -191.606313 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -571.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.560350 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -146.647 Base-Backbone interact. energy: -1.005 local terms energy: -181.056703 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -996.500442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.500442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.900442 (E_RNA) where: Base-Base interactions energy: -601.397 where: short stacking energy: -278.218 Base-Backbone interact. energy: -1.387 local terms energy: -309.116484 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -65.201 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: -84.600 (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: 337 Temperature: 0.950000 Total energy: -936.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.992470 (E_RNA) where: Base-Base interactions energy: -565.990 where: short stacking energy: -259.323 Base-Backbone interact. energy: -0.590 local terms energy: -285.411705 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -84.600 (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: 337 Temperature: 1.000000 Total energy: -920.309437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.709437 (E_RNA) where: Base-Base interactions energy: -560.400 where: short stacking energy: -261.141 Base-Backbone interact. energy: 0.280 local terms energy: -275.588852 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: -84.600 (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: 337 Temperature: 1.050000 Total energy: -835.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.793592 (E_RNA) where: Base-Base interactions energy: -498.183 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.263 local terms energy: -250.348071 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: -86.400 (S_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: 337 Temperature: 1.100000 Total energy: -820.120834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.120834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.720834 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -228.077 Base-Backbone interact. energy: 0.464 local terms energy: -256.065034 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -771.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.706371 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -215.776 Base-Backbone interact. energy: -0.315 local terms energy: -238.597743 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: -84.600 (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: 337 Temperature: 1.200000 Total energy: -663.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987194 (E_RNA) where: Base-Base interactions energy: -357.049 where: short stacking energy: -162.835 Base-Backbone interact. energy: -1.771 local terms energy: -225.167563 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: -79.200 (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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -636.701758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.701758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301758 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -168.531 Base-Backbone interact. energy: 0.314 local terms energy: -193.955465 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -611.502290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.502290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902290 (E_RNA) where: Base-Base interactions energy: -323.920 where: short stacking energy: -154.165 Base-Backbone interact. energy: -1.177 local terms energy: -201.805444 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -590.542699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942699 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -131.383 Base-Backbone interact. energy: -1.655 local terms energy: -193.566112 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -975.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.782064 (E_RNA) where: Base-Base interactions energy: -586.243 where: short stacking energy: -270.863 Base-Backbone interact. energy: -2.483 local terms energy: -302.056361 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: -84.600 (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: 338 Temperature: 0.950000 Total energy: -930.194596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.194596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.794596 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -257.440 Base-Backbone interact. energy: -0.478 local terms energy: -264.348880 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -891.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.383164 (E_RNA) where: Base-Base interactions energy: -533.659 where: short stacking energy: -253.577 Base-Backbone interact. energy: -0.360 local terms energy: -271.364349 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -848.887029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.887029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.487029 (E_RNA) where: Base-Base interactions energy: -486.307 where: short stacking energy: -239.164 Base-Backbone interact. energy: -0.997 local terms energy: -275.183223 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -840.979731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.979731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.379731 (E_RNA) where: Base-Base interactions energy: -505.045 where: short stacking energy: -227.751 Base-Backbone interact. energy: -1.442 local terms energy: -249.892300 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -84.600 (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: 338 Temperature: 1.150000 Total energy: -734.712302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.712302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.112302 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.806 local terms energy: -246.131165 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: -84.600 (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: 338 Temperature: 1.200000 Total energy: -622.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166240 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.506 local terms energy: -200.235302 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: -84.600 (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: 338 Temperature: 1.250000 Total energy: -608.770441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370441 (E_RNA) where: Base-Base interactions energy: -302.253 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.770 local terms energy: -219.347999 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -627.719836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.719836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319836 (E_RNA) where: Base-Base interactions energy: -347.848 where: short stacking energy: -162.494 Base-Backbone interact. energy: 2.075 local terms energy: -195.547028 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -565.360974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960974 (E_RNA) where: Base-Base interactions energy: -291.970 where: short stacking energy: -129.735 Base-Backbone interact. energy: -1.043 local terms energy: -185.948554 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -985.718376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.718376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.318376 (E_RNA) where: Base-Base interactions energy: -603.626 where: short stacking energy: -285.069 Base-Backbone interact. energy: -0.726 local terms energy: -294.966429 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -900.688088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.288088 (E_RNA) where: Base-Base interactions energy: -542.358 where: short stacking energy: -248.963 Base-Backbone interact. energy: 0.414 local terms energy: -272.343963 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -918.456315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.456315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.856315 (E_RNA) where: Base-Base interactions energy: -559.073 where: short stacking energy: -263.759 Base-Backbone interact. energy: -0.588 local terms energy: -274.195946 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: -84.600 (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: 339 Temperature: 1.050000 Total energy: -857.367644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.367644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.967644 (E_RNA) where: Base-Base interactions energy: -494.792 where: short stacking energy: -241.584 Base-Backbone interact. energy: -0.374 local terms energy: -275.801444 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: -86.400 (S_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: 339 Temperature: 1.100000 Total energy: -797.347586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.347586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.547586 (E_RNA) where: Base-Base interactions energy: -464.593 where: short stacking energy: -219.689 Base-Backbone interact. energy: -0.989 local terms energy: -248.966082 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: -82.800 (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: 339 Temperature: 1.150000 Total energy: -734.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.024103 (E_RNA) where: Base-Base interactions energy: -410.762 where: short stacking energy: -195.895 Base-Backbone interact. energy: -1.100 local terms energy: -238.161470 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: -84.600 (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: 339 Temperature: 1.200000 Total energy: -598.560469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.760469 (E_RNA) where: Base-Base interactions energy: -303.036 where: short stacking energy: -140.894 Base-Backbone interact. energy: 0.631 local terms energy: -213.355503 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: -82.800 (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: 339 Temperature: 1.250000 Total energy: -651.680037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.680037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280037 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -156.471 Base-Backbone interact. energy: -1.430 local terms energy: -208.609368 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: -86.400 (S_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: 339 Temperature: 1.300000 Total energy: -578.759237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359237 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.721 local terms energy: -185.646763 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -588.227382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.827382 (E_RNA) where: Base-Base interactions energy: -304.741 where: short stacking energy: -133.685 Base-Backbone interact. energy: 1.460 local terms energy: -198.546157 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -987.892870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.892870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492870 (E_RNA) where: Base-Base interactions energy: -611.946 where: short stacking energy: -292.017 Base-Backbone interact. energy: -0.392 local terms energy: -289.154404 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: -86.400 (S_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: 340 Temperature: 0.950000 Total energy: -906.066136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.066136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.666136 (E_RNA) where: Base-Base interactions energy: -547.553 where: short stacking energy: -234.235 Base-Backbone interact. energy: -0.366 local terms energy: -271.747598 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -905.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.828922 (E_RNA) where: Base-Base interactions energy: -568.188 where: short stacking energy: -274.334 Base-Backbone interact. energy: -0.325 local terms energy: -250.316140 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -86.400 (S_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: 340 Temperature: 1.050000 Total energy: -825.037462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.037462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.637462 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -238.126 Base-Backbone interact. energy: -0.420 local terms energy: -244.513735 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: -86.400 (S_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: -809.392047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.392047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.792047 (E_RNA) where: Base-Base interactions energy: -495.969 where: short stacking energy: -222.591 Base-Backbone interact. energy: -0.398 local terms energy: -228.425000 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -84.600 (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: 340 Temperature: 1.150000 Total energy: -795.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.881807 (E_RNA) where: Base-Base interactions energy: -473.445 where: short stacking energy: -217.180 Base-Backbone interact. energy: -1.500 local terms energy: -233.937526 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: -86.400 (S_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: 340 Temperature: 1.200000 Total energy: -657.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129967 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -189.401 Base-Backbone interact. energy: -0.774 local terms energy: -206.836335 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -84.600 (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: 340 Temperature: 1.250000 Total energy: -593.815759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415759 (E_RNA) where: Base-Base interactions energy: -306.290 where: short stacking energy: -142.655 Base-Backbone interact. energy: 1.007 local terms energy: -202.132564 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -570.258108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658108 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.074 local terms energy: -184.057778 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -557.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290734 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.706 local terms energy: -162.344949 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -991.726327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.726327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.126327 (E_RNA) where: Base-Base interactions energy: -610.468 where: short stacking energy: -283.386 Base-Backbone interact. energy: -0.957 local terms energy: -295.700684 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: -84.600 (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: 341 Temperature: 0.950000 Total energy: -923.656229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.656229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.256229 (E_RNA) where: Base-Base interactions energy: -556.794 where: short stacking energy: -251.131 Base-Backbone interact. energy: -2.128 local terms energy: -278.333954 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -908.148968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.148968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.748968 (E_RNA) where: Base-Base interactions energy: -550.980 where: short stacking energy: -258.533 Base-Backbone interact. energy: 0.014 local terms energy: -270.783101 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -86.400 (S_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: 341 Temperature: 1.050000 Total energy: -807.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.948634 (E_RNA) where: Base-Base interactions energy: -477.479 where: short stacking energy: -228.938 Base-Backbone interact. energy: -0.736 local terms energy: -244.734019 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: -84.600 (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: 341 Temperature: 1.100000 Total energy: -823.256948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.256948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.656948 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -230.957 Base-Backbone interact. energy: 0.796 local terms energy: -262.707608 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: -84.600 (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: 341 Temperature: 1.150000 Total energy: -791.451303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.451303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.851303 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -204.516 Base-Backbone interact. energy: -0.959 local terms energy: -233.764228 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -84.600 (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: 341 Temperature: 1.200000 Total energy: -646.819370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.819370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419370 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.589 local terms energy: -204.477109 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: -86.400 (S_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: 341 Temperature: 1.250000 Total energy: -602.205743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405743 (E_RNA) where: Base-Base interactions energy: -327.308 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.472 local terms energy: -191.625923 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: -82.800 (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: 341 Temperature: 1.300000 Total energy: -603.660911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060911 (E_RNA) where: Base-Base interactions energy: -326.286 where: short stacking energy: -131.128 Base-Backbone interact. energy: 0.308 local terms energy: -193.083414 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -589.210900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410900 (E_RNA) where: Base-Base interactions energy: -312.238 where: short stacking energy: -146.191 Base-Backbone interact. energy: 0.713 local terms energy: -194.885380 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1007.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.329295 (E_RNA) where: Base-Base interactions energy: -633.127 where: short stacking energy: -296.987 Base-Backbone interact. energy: -0.881 local terms energy: -287.321162 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: -86.400 (S_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: 342 Temperature: 0.950000 Total energy: -925.668943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.868943 (E_RNA) where: Base-Base interactions energy: -571.595 where: short stacking energy: -255.225 Base-Backbone interact. energy: -1.218 local terms energy: -270.056032 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -857.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.763583 (E_RNA) where: Base-Base interactions energy: -511.886 where: short stacking energy: -258.791 Base-Backbone interact. energy: -0.363 local terms energy: -260.515498 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: -84.600 (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: 342 Temperature: 1.050000 Total energy: -870.665801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.665801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.065801 (E_RNA) where: Base-Base interactions energy: -535.773 where: short stacking energy: -256.419 Base-Backbone interact. energy: -0.314 local terms energy: -249.978243 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: -84.600 (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: 342 Temperature: 1.100000 Total energy: -824.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.078968 (E_RNA) where: Base-Base interactions energy: -494.369 where: short stacking energy: -219.137 Base-Backbone interact. energy: -1.307 local terms energy: -244.403097 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: -84.600 (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: 342 Temperature: 1.150000 Total energy: -781.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.067954 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -205.884 Base-Backbone interact. energy: -1.093 local terms energy: -240.502482 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: -82.800 (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: 342 Temperature: 1.200000 Total energy: -653.941057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.941057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541057 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -166.799 Base-Backbone interact. energy: 0.480 local terms energy: -206.021789 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -86.400 (S_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: 342 Temperature: 1.250000 Total energy: -615.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.747258 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -146.705 Base-Backbone interact. energy: -1.368 local terms energy: -177.764851 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: -84.600 (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: 342 Temperature: 1.300000 Total energy: -628.488977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088977 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -153.214 Base-Backbone interact. energy: -1.057 local terms energy: -181.869914 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -541.348632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748632 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -109.444 Base-Backbone interact. energy: 1.571 local terms energy: -192.433067 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -993.119812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.119812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.719812 (E_RNA) where: Base-Base interactions energy: -597.403 where: short stacking energy: -292.217 Base-Backbone interact. energy: -2.278 local terms energy: -307.038936 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -92.677 Dist. restrs. and SS energy: -86.400 (S_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: 343 Temperature: 0.950000 Total energy: -915.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.562163 (E_RNA) where: Base-Base interactions energy: -562.653 where: short stacking energy: -249.670 Base-Backbone interact. energy: -1.936 local terms energy: -264.973492 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -877.753979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.753979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.953979 (E_RNA) where: Base-Base interactions energy: -523.608 where: short stacking energy: -258.332 Base-Backbone interact. energy: -0.642 local terms energy: -270.704127 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -82.800 (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: 343 Temperature: 1.050000 Total energy: -864.728677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.728677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.328677 (E_RNA) where: Base-Base interactions energy: -507.349 where: short stacking energy: -249.232 Base-Backbone interact. energy: -1.027 local terms energy: -269.951933 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -819.422389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.422389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.022389 (E_RNA) where: Base-Base interactions energy: -491.082 where: short stacking energy: -214.746 Base-Backbone interact. energy: -1.398 local terms energy: -240.541853 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: -86.400 (S_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: 343 Temperature: 1.150000 Total energy: -808.900565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.900565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.300565 (E_RNA) where: Base-Base interactions energy: -472.542 where: short stacking energy: -225.003 Base-Backbone interact. energy: -0.201 local terms energy: -251.557889 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: -84.600 (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: 343 Temperature: 1.200000 Total energy: -680.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590056 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.812 local terms energy: -225.463201 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: -86.400 (S_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: 343 Temperature: 1.250000 Total energy: -664.465961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065961 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -155.465 Base-Backbone interact. energy: 1.093 local terms energy: -197.257289 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: -86.400 (S_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: 343 Temperature: 1.300000 Total energy: -623.462017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.462017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462017 (E_RNA) where: Base-Base interactions energy: -343.081 where: short stacking energy: -166.761 Base-Backbone interact. energy: 0.935 local terms energy: -200.316321 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: -81.000 (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: 343 Temperature: 1.350000 Total energy: -558.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.018903 (E_RNA) where: Base-Base interactions energy: -282.428 where: short stacking energy: -126.418 Base-Backbone interact. energy: -1.716 local terms energy: -189.875034 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -951.344102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.344102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.944102 (E_RNA) where: Base-Base interactions energy: -586.316 where: short stacking energy: -278.604 Base-Backbone interact. energy: -0.574 local terms energy: -278.054537 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -79.615 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -922.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.946408 (E_RNA) where: Base-Base interactions energy: -583.227 where: short stacking energy: -253.235 Base-Backbone interact. energy: 4.378 local terms energy: -257.097828 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -883.114183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.114183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.714183 (E_RNA) where: Base-Base interactions energy: -517.504 where: short stacking energy: -258.720 Base-Backbone interact. energy: -1.566 local terms energy: -277.643744 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -86.400 (S_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: 344 Temperature: 1.050000 Total energy: -842.088517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.088517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.688517 (E_RNA) where: Base-Base interactions energy: -500.026 where: short stacking energy: -228.745 Base-Backbone interact. energy: -1.117 local terms energy: -254.545452 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: -86.400 (S_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: 344 Temperature: 1.100000 Total energy: -788.652382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.652382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.252382 (E_RNA) where: Base-Base interactions energy: -467.723 where: short stacking energy: -186.539 Base-Backbone interact. energy: -1.290 local terms energy: -233.239811 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: -86.400 (S_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: 344 Temperature: 1.150000 Total energy: -789.194604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.194604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.794604 (E_RNA) where: Base-Base interactions energy: -458.252 where: short stacking energy: -222.185 Base-Backbone interact. energy: -1.176 local terms energy: -243.366514 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -698.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278913 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -184.669 Base-Backbone interact. energy: -0.878 local terms energy: -203.566793 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -636.099276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.099276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499276 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.335 local terms energy: -181.301650 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: -84.600 (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: 344 Temperature: 1.300000 Total energy: -594.933212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.533212 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.442 local terms energy: -193.069505 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -570.113712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113712 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.758 local terms energy: -183.191512 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -960.498553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.498553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.098553 (E_RNA) where: Base-Base interactions energy: -571.746 where: short stacking energy: -270.689 Base-Backbone interact. energy: -0.463 local terms energy: -301.888838 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: -86.400 (S_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: 345 Temperature: 0.950000 Total energy: -913.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.339556 (E_RNA) where: Base-Base interactions energy: -568.560 where: short stacking energy: -235.953 Base-Backbone interact. energy: -0.725 local terms energy: -260.054971 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: -84.600 (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: 345 Temperature: 1.000000 Total energy: -893.153901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.753901 (E_RNA) where: Base-Base interactions energy: -534.076 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.284 local terms energy: -272.394432 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -73.786 Dist. restrs. and SS energy: -86.400 (S_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: 345 Temperature: 1.050000 Total energy: -825.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.144893 (E_RNA) where: Base-Base interactions energy: -489.933 where: short stacking energy: -234.751 Base-Backbone interact. energy: -0.270 local terms energy: -252.942546 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: -82.800 (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: 345 Temperature: 1.100000 Total energy: -771.826036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.426036 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -216.399 Base-Backbone interact. energy: 0.380 local terms energy: -248.097374 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -86.400 (S_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: 345 Temperature: 1.150000 Total energy: -792.860939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.860939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.460939 (E_RNA) where: Base-Base interactions energy: -476.909 where: short stacking energy: -217.252 Base-Backbone interact. energy: -0.889 local terms energy: -228.663121 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -713.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.801378 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -190.229 Base-Backbone interact. energy: 4.747 local terms energy: -230.718083 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -84.600 (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: 345 Temperature: 1.250000 Total energy: -655.298211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.298211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698211 (E_RNA) where: Base-Base interactions energy: -363.590 where: short stacking energy: -189.673 Base-Backbone interact. energy: -1.021 local terms energy: -206.086642 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: -84.600 (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: 345 Temperature: 1.300000 Total energy: -612.012812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.012812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.412812 (E_RNA) where: Base-Base interactions energy: -305.064 where: short stacking energy: -131.386 Base-Backbone interact. energy: 1.347 local terms energy: -223.695641 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -566.247982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447982 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -133.610 Base-Backbone interact. energy: 0.044 local terms energy: -198.924529 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -972.653923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.653923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.653923 (E_RNA) where: Base-Base interactions energy: -609.142 where: short stacking energy: -281.804 Base-Backbone interact. energy: -1.053 local terms energy: -281.459729 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -919.738680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.738680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.338680 (E_RNA) where: Base-Base interactions energy: -561.813 where: short stacking energy: -237.682 Base-Backbone interact. energy: -0.597 local terms energy: -270.928736 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -86.400 (S_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: 346 Temperature: 1.000000 Total energy: -889.242730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.242730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.642730 (E_RNA) where: Base-Base interactions energy: -513.790 where: short stacking energy: -253.403 Base-Backbone interact. energy: -0.276 local terms energy: -290.576841 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -84.600 (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: 346 Temperature: 1.050000 Total energy: -855.934263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.934263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.134263 (E_RNA) where: Base-Base interactions energy: -497.238 where: short stacking energy: -242.044 Base-Backbone interact. energy: -0.486 local terms energy: -275.409592 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: -82.800 (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: 346 Temperature: 1.100000 Total energy: -817.862353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.262353 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -226.025 Base-Backbone interact. energy: -0.679 local terms energy: -269.044093 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: -84.600 (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: 346 Temperature: 1.150000 Total energy: -728.407935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.007935 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.343 local terms energy: -238.608542 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: -86.400 (S_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: 346 Temperature: 1.200000 Total energy: -637.903817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.903817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303817 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.377 local terms energy: -204.592286 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -84.600 (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: 346 Temperature: 1.250000 Total energy: -677.102225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.102225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102225 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -187.725 Base-Backbone interact. energy: -0.707 local terms energy: -204.792126 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -81.000 (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: 346 Temperature: 1.300000 Total energy: -574.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162161 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.815 local terms energy: -182.857723 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: -84.600 (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: 346 Temperature: 1.350000 Total energy: -583.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885409 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.600 local terms energy: -196.157969 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -967.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.442752 (E_RNA) where: Base-Base interactions energy: -591.944 where: short stacking energy: -281.639 Base-Backbone interact. energy: -0.589 local terms energy: -289.909878 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -81.908 Dist. restrs. and SS energy: -84.600 (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: 347 Temperature: 0.950000 Total energy: -908.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.232057 (E_RNA) where: Base-Base interactions energy: -549.773 where: short stacking energy: -253.022 Base-Backbone interact. energy: -1.664 local terms energy: -270.795439 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: -86.400 (S_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: 347 Temperature: 1.000000 Total energy: -870.630045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.630045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.230045 (E_RNA) where: Base-Base interactions energy: -495.349 where: short stacking energy: -250.701 Base-Backbone interact. energy: -0.476 local terms energy: -288.404472 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: -86.400 (S_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: 347 Temperature: 1.050000 Total energy: -827.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.317623 (E_RNA) where: Base-Base interactions energy: -490.310 where: short stacking energy: -245.530 Base-Backbone interact. energy: -2.005 local terms energy: -249.002764 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: -86.400 (S_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: 347 Temperature: 1.100000 Total energy: -806.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.486708 (E_RNA) where: Base-Base interactions energy: -478.327 where: short stacking energy: -206.317 Base-Backbone interact. energy: -0.840 local terms energy: -242.319297 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: -84.600 (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: 347 Temperature: 1.150000 Total energy: -757.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.547607 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -189.630 Base-Backbone interact. energy: -0.503 local terms energy: -234.833130 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: -86.400 (S_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: 347 Temperature: 1.200000 Total energy: -664.211985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.211985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411985 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.605 local terms energy: -214.281551 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: -82.800 (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: 347 Temperature: 1.250000 Total energy: -681.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809113 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.985 local terms energy: -210.007989 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -572.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827645 (E_RNA) where: Base-Base interactions energy: -315.819 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.960 local terms energy: -171.049555 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: -84.600 (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: 347 Temperature: 1.350000 Total energy: -545.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730783 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -117.639 Base-Backbone interact. energy: 0.568 local terms energy: -186.963565 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -968.323192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.323192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.523192 (E_RNA) where: Base-Base interactions energy: -586.289 where: short stacking energy: -273.114 Base-Backbone interact. energy: -0.573 local terms energy: -298.662054 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -921.080367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.080367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.680367 (E_RNA) where: Base-Base interactions energy: -554.403 where: short stacking energy: -250.575 Base-Backbone interact. energy: -1.403 local terms energy: -278.874391 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: -86.400 (S_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: 348 Temperature: 1.000000 Total energy: -874.695411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.695411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.295411 (E_RNA) where: Base-Base interactions energy: -504.780 where: short stacking energy: -250.941 Base-Backbone interact. energy: -0.928 local terms energy: -282.587159 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: -86.400 (S_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: 348 Temperature: 1.050000 Total energy: -835.176462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.176462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.776462 (E_RNA) where: Base-Base interactions energy: -490.713 where: short stacking energy: -222.918 Base-Backbone interact. energy: -0.184 local terms energy: -257.879498 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -811.457822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.057822 (E_RNA) where: Base-Base interactions energy: -483.093 where: short stacking energy: -223.078 Base-Backbone interact. energy: 1.133 local terms energy: -243.097370 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -765.111446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.111446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.711446 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -201.523 Base-Backbone interact. energy: -0.621 local terms energy: -230.098137 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -719.671096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.071096 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.211 local terms energy: -228.280580 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: -84.600 (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: 348 Temperature: 1.250000 Total energy: -625.829595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.829595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429595 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.057 local terms energy: -201.815705 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: -86.400 (S_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: 348 Temperature: 1.300000 Total energy: -572.619091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219091 (E_RNA) where: Base-Base interactions energy: -303.674 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.461 local terms energy: -182.084149 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -555.602261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.002261 (E_RNA) where: Base-Base interactions energy: -284.027 where: short stacking energy: -123.384 Base-Backbone interact. energy: 0.496 local terms energy: -187.471841 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -976.170645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.170645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.770645 (E_RNA) where: Base-Base interactions energy: -602.611 where: short stacking energy: -283.355 Base-Backbone interact. energy: -0.627 local terms energy: -286.532545 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -77.366 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -910.717825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.717825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.317825 (E_RNA) where: Base-Base interactions energy: -537.425 where: short stacking energy: -238.766 Base-Backbone interact. energy: -1.468 local terms energy: -285.425096 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -69.490 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -873.545185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.545185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.145185 (E_RNA) where: Base-Base interactions energy: -522.825 where: short stacking energy: -251.986 Base-Backbone interact. energy: -0.344 local terms energy: -263.975849 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -86.400 (S_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: 349 Temperature: 1.050000 Total energy: -832.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.317697 (E_RNA) where: Base-Base interactions energy: -500.781 where: short stacking energy: -222.221 Base-Backbone interact. energy: -0.592 local terms energy: -247.944767 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: -82.800 (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: 349 Temperature: 1.100000 Total energy: -799.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.860211 (E_RNA) where: Base-Base interactions energy: -476.153 where: short stacking energy: -219.705 Base-Backbone interact. energy: -0.722 local terms energy: -237.984478 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: -84.600 (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: 349 Temperature: 1.150000 Total energy: -803.043741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.043741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.643741 (E_RNA) where: Base-Base interactions energy: -480.679 where: short stacking energy: -239.074 Base-Backbone interact. energy: -0.689 local terms energy: -235.276172 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -720.867895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.867895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.067895 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.208 local terms energy: -230.270670 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -82.800 (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: 349 Temperature: 1.250000 Total energy: -604.966367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166367 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.854 local terms energy: -199.853331 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: -82.800 (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: 349 Temperature: 1.300000 Total energy: -585.255749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.255749 (E_RNA) where: Base-Base interactions energy: -314.641 where: short stacking energy: -141.329 Base-Backbone interact. energy: 1.552 local terms energy: -191.167108 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: -81.000 (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: 349 Temperature: 1.350000 Total energy: -535.719389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119389 (E_RNA) where: Base-Base interactions energy: -289.120 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.772 local terms energy: -161.226928 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -953.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.307146 (E_RNA) where: Base-Base interactions energy: -590.536 where: short stacking energy: -269.957 Base-Backbone interact. energy: -1.080 local terms energy: -275.690934 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -928.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.784135 (E_RNA) where: Base-Base interactions energy: -569.509 where: short stacking energy: -258.441 Base-Backbone interact. energy: -1.235 local terms energy: -271.040734 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -885.368409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.368409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.568409 (E_RNA) where: Base-Base interactions energy: -526.501 where: short stacking energy: -264.776 Base-Backbone interact. energy: 0.291 local terms energy: -276.358214 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: -82.800 (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: 350 Temperature: 1.050000 Total energy: -797.396987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.396987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.796987 (E_RNA) where: Base-Base interactions energy: -456.221 where: short stacking energy: -215.389 Base-Backbone interact. energy: -0.003 local terms energy: -256.573209 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: -84.600 (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: 350 Temperature: 1.100000 Total energy: -805.448781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.448781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.848781 (E_RNA) where: Base-Base interactions energy: -463.328 where: short stacking energy: -219.131 Base-Backbone interact. energy: 1.837 local terms energy: -259.357342 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: -84.600 (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: 350 Temperature: 1.150000 Total energy: -785.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.927970 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -209.800 Base-Backbone interact. energy: -0.936 local terms energy: -246.426781 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -710.146357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.746357 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -185.914 Base-Backbone interact. energy: -1.403 local terms energy: -220.114867 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -620.294449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694449 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.173 local terms energy: -203.400045 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: -84.600 (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: 350 Temperature: 1.300000 Total energy: -569.866379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.466379 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.701 local terms energy: -174.180609 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -555.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572483 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.451 local terms energy: -190.841763 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -955.328644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.328644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.928644 (E_RNA) where: Base-Base interactions energy: -571.966 where: short stacking energy: -265.561 Base-Backbone interact. energy: -1.191 local terms energy: -295.771545 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -77.675 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -932.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.646160 (E_RNA) where: Base-Base interactions energy: -573.647 where: short stacking energy: -263.940 Base-Backbone interact. energy: -1.154 local terms energy: -270.844593 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: -86.400 (S_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: 351 Temperature: 1.000000 Total energy: -872.963795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.963795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.363795 (E_RNA) where: Base-Base interactions energy: -516.633 where: short stacking energy: -250.369 Base-Backbone interact. energy: -0.416 local terms energy: -271.315647 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: -84.600 (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: 351 Temperature: 1.050000 Total energy: -824.750168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.750168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.950168 (E_RNA) where: Base-Base interactions energy: -463.140 where: short stacking energy: -230.676 Base-Backbone interact. energy: -0.178 local terms energy: -278.631797 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: -82.800 (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: 351 Temperature: 1.100000 Total energy: -808.296152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.296152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.496152 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -229.052 Base-Backbone interact. energy: -0.256 local terms energy: -243.456652 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -787.368699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.368699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.368699 (E_RNA) where: Base-Base interactions energy: -488.339 where: short stacking energy: -222.110 Base-Backbone interact. energy: -0.892 local terms energy: -217.137717 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: -81.000 (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: 351 Temperature: 1.200000 Total energy: -764.179756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.179756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.779756 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -219.732 Base-Backbone interact. energy: -0.570 local terms energy: -235.154810 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -614.349232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.749232 (E_RNA) where: Base-Base interactions energy: -317.541 where: short stacking energy: -151.558 Base-Backbone interact. energy: 2.932 local terms energy: -215.140297 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: -84.600 (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: 351 Temperature: 1.300000 Total energy: -581.516121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.516121 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.943 local terms energy: -187.487047 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: -81.000 (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: 351 Temperature: 1.350000 Total energy: -553.979297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979297 (E_RNA) where: Base-Base interactions energy: -283.994 where: short stacking energy: -117.719 Base-Backbone interact. energy: -1.454 local terms energy: -187.531109 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -955.271966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.271966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.671966 (E_RNA) where: Base-Base interactions energy: -574.273 where: short stacking energy: -258.780 Base-Backbone interact. energy: -1.105 local terms energy: -295.294418 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -84.600 (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: 352 Temperature: 0.950000 Total energy: -927.735083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.735083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.335083 (E_RNA) where: Base-Base interactions energy: -564.099 where: short stacking energy: -254.384 Base-Backbone interact. energy: -0.337 local terms energy: -276.898780 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -76.938 Dist. restrs. and SS energy: -86.400 (S_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: 352 Temperature: 1.000000 Total energy: -870.174181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.174181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.774181 (E_RNA) where: Base-Base interactions energy: -500.150 where: short stacking energy: -246.798 Base-Backbone interact. energy: -0.135 local terms energy: -283.489454 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -76.137 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -827.535635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.535635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.135635 (E_RNA) where: Base-Base interactions energy: -471.597 where: short stacking energy: -226.347 Base-Backbone interact. energy: -0.425 local terms energy: -269.113968 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -802.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.649491 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -207.197 Base-Backbone interact. energy: -0.520 local terms energy: -253.293709 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -790.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413155 (E_RNA) where: Base-Base interactions energy: -460.766 where: short stacking energy: -208.319 Base-Backbone interact. energy: -0.096 local terms energy: -243.551667 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -762.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.782180 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -195.995 Base-Backbone interact. energy: -0.415 local terms energy: -235.499784 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: -84.600 (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: 352 Temperature: 1.250000 Total energy: -626.080756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.080756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680756 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.276 local terms energy: -213.376123 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: -77.400 (S_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: 352 Temperature: 1.300000 Total energy: -587.529905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.329905 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -151.175 Base-Backbone interact. energy: -1.873 local terms energy: -174.887452 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -582.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882832 (E_RNA) where: Base-Base interactions energy: -317.636 where: short stacking energy: -138.587 Base-Backbone interact. energy: -2.236 local terms energy: -176.011550 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -977.858286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.858286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.458286 (E_RNA) where: Base-Base interactions energy: -587.473 where: short stacking energy: -284.990 Base-Backbone interact. energy: 1.127 local terms energy: -305.112448 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -942.291826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.291826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.891826 (E_RNA) where: Base-Base interactions energy: -573.108 where: short stacking energy: -255.404 Base-Backbone interact. energy: -1.009 local terms energy: -281.773919 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: -86.400 (S_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: 353 Temperature: 1.000000 Total energy: -890.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.545995 (E_RNA) where: Base-Base interactions energy: -518.676 where: short stacking energy: -240.556 Base-Backbone interact. energy: -0.630 local terms energy: -285.239932 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -825.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.257049 (E_RNA) where: Base-Base interactions energy: -483.885 where: short stacking energy: -230.107 Base-Backbone interact. energy: 2.000 local terms energy: -257.372574 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -836.804984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.804984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.404984 (E_RNA) where: Base-Base interactions energy: -487.323 where: short stacking energy: -226.211 Base-Backbone interact. energy: -1.551 local terms energy: -261.530863 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -807.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.858608 (E_RNA) where: Base-Base interactions energy: -470.631 where: short stacking energy: -222.877 Base-Backbone interact. energy: 1.231 local terms energy: -251.457922 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -739.864457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.864457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.864457 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -209.319 Base-Backbone interact. energy: -0.284 local terms energy: -219.912762 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -81.000 (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: 353 Temperature: 1.250000 Total energy: -659.203871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.203871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603871 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -177.564 Base-Backbone interact. energy: -1.286 local terms energy: -216.724873 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: -84.600 (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: 353 Temperature: 1.300000 Total energy: -604.707991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307991 (E_RNA) where: Base-Base interactions energy: -324.751 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.980 local terms energy: -192.576871 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -565.806215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406215 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.828 local terms energy: -176.821817 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -973.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.705224 (E_RNA) where: Base-Base interactions energy: -577.174 where: short stacking energy: -280.191 Base-Backbone interact. energy: 1.161 local terms energy: -314.691554 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -922.418729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.418729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.018729 (E_RNA) where: Base-Base interactions energy: -569.612 where: short stacking energy: -265.638 Base-Backbone interact. energy: -1.502 local terms energy: -264.904711 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -840.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.748074 (E_RNA) where: Base-Base interactions energy: -494.354 where: short stacking energy: -232.076 Base-Backbone interact. energy: 0.197 local terms energy: -259.590747 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: -86.400 (S_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: -854.716795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.716795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.316795 (E_RNA) where: Base-Base interactions energy: -495.924 where: short stacking energy: -235.606 Base-Backbone interact. energy: -0.153 local terms energy: -272.239292 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: -86.400 (S_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: 354 Temperature: 1.100000 Total energy: -821.374353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.774353 (E_RNA) where: Base-Base interactions energy: -485.750 where: short stacking energy: -227.286 Base-Backbone interact. energy: 0.895 local terms energy: -251.919851 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: -84.600 (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: 354 Temperature: 1.150000 Total energy: -774.332529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.332529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.932529 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -215.660 Base-Backbone interact. energy: 2.094 local terms energy: -254.803672 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -699.766126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.766126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366126 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -176.320 Base-Backbone interact. energy: -1.223 local terms energy: -218.790903 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -638.272019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.272019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672019 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -171.094 Base-Backbone interact. energy: 0.186 local terms energy: -208.080507 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -84.600 (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: 354 Temperature: 1.300000 Total energy: -617.491202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.491202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891202 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.210 local terms energy: -200.907532 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -585.802721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202721 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.931 local terms energy: -179.739394 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -982.256056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.256056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.656056 (E_RNA) where: Base-Base interactions energy: -599.768 where: short stacking energy: -287.193 Base-Backbone interact. energy: -0.585 local terms energy: -297.303384 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: -84.600 (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: 355 Temperature: 0.950000 Total energy: -924.277395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.277395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.877395 (E_RNA) where: Base-Base interactions energy: -564.063 where: short stacking energy: -269.617 Base-Backbone interact. energy: -1.523 local terms energy: -272.291736 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -908.126142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.126142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.726142 (E_RNA) where: Base-Base interactions energy: -556.360 where: short stacking energy: -269.337 Base-Backbone interact. energy: 0.325 local terms energy: -265.690816 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -86.400 (S_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: -833.243933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.243933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.643933 (E_RNA) where: Base-Base interactions energy: -496.617 where: short stacking energy: -239.970 Base-Backbone interact. energy: -0.455 local terms energy: -251.572284 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -850.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.445102 (E_RNA) where: Base-Base interactions energy: -507.031 where: short stacking energy: -238.470 Base-Backbone interact. energy: -0.459 local terms energy: -256.954633 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -704.644475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044475 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -191.757 Base-Backbone interact. energy: -0.261 local terms energy: -218.483117 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: -84.600 (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: 355 Temperature: 1.200000 Total energy: -761.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.939915 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -194.928 Base-Backbone interact. energy: 0.510 local terms energy: -249.689941 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: -86.400 (S_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: 355 Temperature: 1.250000 Total energy: -631.988912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.988912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588912 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -174.140 Base-Backbone interact. energy: 0.862 local terms energy: -193.888203 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -593.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.049361 (E_RNA) where: Base-Base interactions energy: -312.235 where: short stacking energy: -136.630 Base-Backbone interact. energy: -1.374 local terms energy: -193.440341 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -596.026118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026118 (E_RNA) where: Base-Base interactions energy: -326.481 where: short stacking energy: -137.623 Base-Backbone interact. energy: 1.057 local terms energy: -189.602198 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -987.835160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.835160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.435160 (E_RNA) where: Base-Base interactions energy: -589.947 where: short stacking energy: -273.484 Base-Backbone interact. energy: -0.011 local terms energy: -311.477470 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: -86.400 (S_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: 356 Temperature: 0.950000 Total energy: -928.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.632998 (E_RNA) where: Base-Base interactions energy: -540.290 where: short stacking energy: -236.554 Base-Backbone interact. energy: -1.539 local terms energy: -299.804893 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -890.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.492319 (E_RNA) where: Base-Base interactions energy: -543.333 where: short stacking energy: -258.315 Base-Backbone interact. energy: -0.485 local terms energy: -265.674272 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -81.000 (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: 356 Temperature: 1.050000 Total energy: -845.246406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.246406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.846406 (E_RNA) where: Base-Base interactions energy: -495.402 where: short stacking energy: -233.134 Base-Backbone interact. energy: -0.382 local terms energy: -263.063167 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -86.400 (S_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: 356 Temperature: 1.100000 Total energy: -844.268408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.268408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.868408 (E_RNA) where: Base-Base interactions energy: -494.174 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.277 local terms energy: -263.417213 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -752.584244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.584244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.984244 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -210.779 Base-Backbone interact. energy: -0.804 local terms energy: -237.889956 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -84.600 (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: 356 Temperature: 1.200000 Total energy: -754.765418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.765418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.965418 (E_RNA) where: Base-Base interactions energy: -458.094 where: short stacking energy: -216.191 Base-Backbone interact. energy: -0.713 local terms energy: -213.158388 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: -82.800 (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: 356 Temperature: 1.250000 Total energy: -643.540554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.540554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.140554 (E_RNA) where: Base-Base interactions energy: -345.249 where: short stacking energy: -163.889 Base-Backbone interact. energy: -1.594 local terms energy: -210.297171 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: -86.400 (S_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: 356 Temperature: 1.300000 Total energy: -578.141312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.341312 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -127.524 Base-Backbone interact. energy: 4.004 local terms energy: -205.563032 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: -82.800 (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: 356 Temperature: 1.350000 Total energy: -591.551172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.951172 (E_RNA) where: Base-Base interactions energy: -309.599 where: short stacking energy: -144.052 Base-Backbone interact. energy: 1.607 local terms energy: -198.958557 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -968.793274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.793274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.393274 (E_RNA) where: Base-Base interactions energy: -580.229 where: short stacking energy: -288.055 Base-Backbone interact. energy: -0.121 local terms energy: -302.043117 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -84.050 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -944.265846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.265846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.865846 (E_RNA) where: Base-Base interactions energy: -571.084 where: short stacking energy: -252.059 Base-Backbone interact. energy: -1.361 local terms energy: -285.421141 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -880.355390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.355390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.555390 (E_RNA) where: Base-Base interactions energy: -526.397 where: short stacking energy: -251.640 Base-Backbone interact. energy: -0.542 local terms energy: -270.616051 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -82.800 (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: 357 Temperature: 1.050000 Total energy: -873.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.744683 (E_RNA) where: Base-Base interactions energy: -524.894 where: short stacking energy: -260.067 Base-Backbone interact. energy: -0.227 local terms energy: -265.624077 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: -82.800 (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: 357 Temperature: 1.100000 Total energy: -796.303182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.303182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.903182 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -202.180 Base-Backbone interact. energy: 0.221 local terms energy: -258.352118 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -757.399533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.399533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.999533 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -182.509 Base-Backbone interact. energy: -0.850 local terms energy: -233.977080 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -723.486225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.486225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.086225 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.252 local terms energy: -220.619496 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -86.400 (S_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: 357 Temperature: 1.250000 Total energy: -615.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888874 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.505 local terms energy: -211.676288 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: -79.200 (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: 357 Temperature: 1.300000 Total energy: -615.323473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.323473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923473 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.513 local terms energy: -195.542589 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: -86.400 (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: 357 Temperature: 1.350000 Total energy: -578.495322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695322 (E_RNA) where: Base-Base interactions energy: -313.260 where: short stacking energy: -149.676 Base-Backbone interact. energy: 0.154 local terms energy: -182.588574 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -974.371091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.371091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.971091 (E_RNA) where: Base-Base interactions energy: -599.042 where: short stacking energy: -284.271 Base-Backbone interact. energy: -0.218 local terms energy: -288.710895 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -952.950265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.950265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.550265 (E_RNA) where: Base-Base interactions energy: -590.818 where: short stacking energy: -271.996 Base-Backbone interact. energy: -0.558 local terms energy: -275.173852 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -911.663349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.663349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.263349 (E_RNA) where: Base-Base interactions energy: -553.152 where: short stacking energy: -242.335 Base-Backbone interact. energy: -0.752 local terms energy: -271.359431 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -861.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.844727 (E_RNA) where: Base-Base interactions energy: -507.150 where: short stacking energy: -247.037 Base-Backbone interact. energy: -0.571 local terms energy: -267.123379 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: -86.400 (S_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: -778.571264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.571264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.771264 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -210.737 Base-Backbone interact. energy: -0.643 local terms energy: -231.749752 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: -82.800 (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: 358 Temperature: 1.150000 Total energy: -780.992230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.592230 (E_RNA) where: Base-Base interactions energy: -457.914 where: short stacking energy: -203.873 Base-Backbone interact. energy: -0.667 local terms energy: -236.011234 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -718.952590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.952590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.352590 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -191.686 Base-Backbone interact. energy: -0.323 local terms energy: -216.268949 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -630.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803373 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.475 local terms energy: -191.009152 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -600.741793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741793 (E_RNA) where: Base-Base interactions energy: -327.056 where: short stacking energy: -156.745 Base-Backbone interact. energy: 0.156 local terms energy: -192.841880 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: -81.000 (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: 358 Temperature: 1.350000 Total energy: -550.377182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377182 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -137.267 Base-Backbone interact. energy: -1.084 local terms energy: -173.654918 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1002.102480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.102480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.702480 (E_RNA) where: Base-Base interactions energy: -607.211 where: short stacking energy: -296.904 Base-Backbone interact. energy: 3.008 local terms energy: -311.498971 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -935.972329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.972329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.372329 (E_RNA) where: Base-Base interactions energy: -580.294 where: short stacking energy: -269.306 Base-Backbone interact. energy: -0.299 local terms energy: -270.779821 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: -84.600 (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: 359 Temperature: 1.000000 Total energy: -902.509876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.509876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.109876 (E_RNA) where: Base-Base interactions energy: -532.853 where: short stacking energy: -247.702 Base-Backbone interact. energy: -2.247 local terms energy: -281.009770 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -855.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.687870 (E_RNA) where: Base-Base interactions energy: -511.079 where: short stacking energy: -253.062 Base-Backbone interact. energy: 0.431 local terms energy: -260.039271 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: -84.600 (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: 359 Temperature: 1.100000 Total energy: -775.271249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.271249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.871249 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -200.240 Base-Backbone interact. energy: 1.054 local terms energy: -239.180134 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: -86.400 (S_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: 359 Temperature: 1.150000 Total energy: -788.364966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.364966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.964966 (E_RNA) where: Base-Base interactions energy: -454.968 where: short stacking energy: -207.154 Base-Backbone interact. energy: -0.599 local terms energy: -246.398469 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -678.549147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.549147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749147 (E_RNA) where: Base-Base interactions energy: -372.333 where: short stacking energy: -157.233 Base-Backbone interact. energy: 0.594 local terms energy: -224.010891 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: -82.800 (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: 359 Temperature: 1.250000 Total energy: -599.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.700895 (E_RNA) where: Base-Base interactions energy: -313.671 where: short stacking energy: -146.160 Base-Backbone interact. energy: 1.084 local terms energy: -202.113375 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -601.011411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.011411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411411 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.467 local terms energy: -190.595669 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: -84.600 (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: 359 Temperature: 1.350000 Total energy: -581.421451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221451 (E_RNA) where: Base-Base interactions energy: -319.909 where: short stacking energy: -143.434 Base-Backbone interact. energy: 2.214 local terms energy: -184.526186 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -967.448379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.448379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.648379 (E_RNA) where: Base-Base interactions energy: -584.395 where: short stacking energy: -273.328 Base-Backbone interact. energy: -0.892 local terms energy: -299.361555 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: -82.800 (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: 360 Temperature: 0.950000 Total energy: -898.954713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.954713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.154713 (E_RNA) where: Base-Base interactions energy: -535.750 where: short stacking energy: -258.057 Base-Backbone interact. energy: -0.534 local terms energy: -279.870411 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: -82.800 (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: 360 Temperature: 1.000000 Total energy: -902.223684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.223684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.823684 (E_RNA) where: Base-Base interactions energy: -546.027 where: short stacking energy: -241.326 Base-Backbone interact. energy: -0.531 local terms energy: -269.265579 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -857.486177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.486177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.086177 (E_RNA) where: Base-Base interactions energy: -505.567 where: short stacking energy: -253.063 Base-Backbone interact. energy: -1.319 local terms energy: -264.200643 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -86.400 (S_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: 360 Temperature: 1.100000 Total energy: -790.366736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.966736 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.796 local terms energy: -253.161629 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -802.614670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.614670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.214670 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -220.192 Base-Backbone interact. energy: -0.705 local terms energy: -263.946466 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -663.733311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.733311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133311 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.172 local terms energy: -206.796564 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: -84.600 (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: 360 Temperature: 1.250000 Total energy: -592.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285946 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -136.350 Base-Backbone interact. energy: -1.771 local terms energy: -201.172586 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: -84.600 (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: 360 Temperature: 1.300000 Total energy: -600.271292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271292 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -138.192 Base-Backbone interact. energy: 4.382 local terms energy: -202.288327 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: -81.000 (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: 360 Temperature: 1.350000 Total energy: -571.627406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027406 (E_RNA) where: Base-Base interactions energy: -298.060 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.757 local terms energy: -188.210174 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -974.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.960335 (E_RNA) where: Base-Base interactions energy: -605.053 where: short stacking energy: -281.384 Base-Backbone interact. energy: -0.170 local terms energy: -282.736691 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -916.952505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.952505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.552505 (E_RNA) where: Base-Base interactions energy: -536.919 where: short stacking energy: -248.401 Base-Backbone interact. energy: -0.943 local terms energy: -292.690256 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: -86.400 (S_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: 361 Temperature: 1.000000 Total energy: -905.442486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.442486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.042486 (E_RNA) where: Base-Base interactions energy: -556.584 where: short stacking energy: -259.436 Base-Backbone interact. energy: -0.493 local terms energy: -261.964839 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -869.976794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.976794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.576794 (E_RNA) where: Base-Base interactions energy: -516.030 where: short stacking energy: -256.546 Base-Backbone interact. energy: 1.624 local terms energy: -269.170707 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: -86.400 (S_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: 361 Temperature: 1.100000 Total energy: -799.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.134956 (E_RNA) where: Base-Base interactions energy: -478.508 where: short stacking energy: -225.932 Base-Backbone interact. energy: 0.399 local terms energy: -239.026050 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: -82.800 (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: 361 Temperature: 1.150000 Total energy: -749.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.811281 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -192.215 Base-Backbone interact. energy: 2.202 local terms energy: -240.975100 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -79.200 (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: 361 Temperature: 1.200000 Total energy: -686.672576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.672576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272576 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.211 local terms energy: -212.726199 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: -86.400 (S_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: 361 Temperature: 1.250000 Total energy: -616.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.702722 (E_RNA) where: Base-Base interactions energy: -335.574 where: short stacking energy: -155.114 Base-Backbone interact. energy: 0.071 local terms energy: -194.199680 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -574.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.560073 (E_RNA) where: Base-Base interactions energy: -316.343 where: short stacking energy: -155.638 Base-Backbone interact. energy: -1.629 local terms energy: -173.588032 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -584.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294270 (E_RNA) where: Base-Base interactions energy: -310.648 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.347 local terms energy: -189.298850 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -971.952561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.952561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.552561 (E_RNA) where: Base-Base interactions energy: -592.458 where: short stacking energy: -275.782 Base-Backbone interact. energy: -2.535 local terms energy: -290.558867 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -913.270372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.270372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.470372 (E_RNA) where: Base-Base interactions energy: -559.372 where: short stacking energy: -264.714 Base-Backbone interact. energy: -0.029 local terms energy: -271.069648 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: -82.800 (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: 362 Temperature: 1.000000 Total energy: -901.988760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.988760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.588760 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -256.520 Base-Backbone interact. energy: -0.912 local terms energy: -269.672693 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -865.430528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.430528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.030528 (E_RNA) where: Base-Base interactions energy: -513.961 where: short stacking energy: -246.282 Base-Backbone interact. energy: -1.523 local terms energy: -263.546464 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -86.400 (S_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: 362 Temperature: 1.100000 Total energy: -818.421422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.421422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.821422 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -232.023 Base-Backbone interact. energy: 0.094 local terms energy: -257.459730 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -84.600 (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: -739.475679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.475679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.275679 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -190.882 Base-Backbone interact. energy: 1.038 local terms energy: -251.044096 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: -79.200 (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: 362 Temperature: 1.200000 Total energy: -643.219967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.219967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819967 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -160.388 Base-Backbone interact. energy: -1.978 local terms energy: -220.566611 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: -86.400 (S_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: 362 Temperature: 1.250000 Total energy: -654.651327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.651327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251327 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -163.407 Base-Backbone interact. energy: -1.385 local terms energy: -207.222108 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -584.634541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034541 (E_RNA) where: Base-Base interactions energy: -305.130 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.019 local terms energy: -194.884875 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -560.488889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488889 (E_RNA) where: Base-Base interactions energy: -298.656 where: short stacking energy: -134.259 Base-Backbone interact. energy: -1.423 local terms energy: -179.409696 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -972.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.760291 (E_RNA) where: Base-Base interactions energy: -591.015 where: short stacking energy: -290.221 Base-Backbone interact. energy: -0.151 local terms energy: -294.594143 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -929.085553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.085553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.485553 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -270.219 Base-Backbone interact. energy: -0.946 local terms energy: -281.022426 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -79.536 Dist. restrs. and SS energy: -84.600 (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: 363 Temperature: 1.000000 Total energy: -908.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.654382 (E_RNA) where: Base-Base interactions energy: -542.255 where: short stacking energy: -253.921 Base-Backbone interact. energy: -0.288 local terms energy: -279.111186 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: -86.400 (S_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: -870.436855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.436855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.036855 (E_RNA) where: Base-Base interactions energy: -525.989 where: short stacking energy: -253.264 Base-Backbone interact. energy: -0.523 local terms energy: -257.524435 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -86.400 (S_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: 363 Temperature: 1.100000 Total energy: -804.036206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.036206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.636206 (E_RNA) where: Base-Base interactions energy: -461.009 where: short stacking energy: -214.469 Base-Backbone interact. energy: -2.097 local terms energy: -254.530673 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -750.186966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.586966 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -200.693 Base-Backbone interact. energy: -0.588 local terms energy: -226.768602 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: -84.600 (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: 363 Temperature: 1.200000 Total energy: -672.086379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.086379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486379 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -196.873 Base-Backbone interact. energy: -0.902 local terms energy: -203.537499 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -84.600 (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: 363 Temperature: 1.250000 Total energy: -692.030355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.030355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430355 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -185.616 Base-Backbone interact. energy: -0.859 local terms energy: -211.134606 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: -84.600 (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: 363 Temperature: 1.300000 Total energy: -571.544616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944616 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.172 local terms energy: -151.649473 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -592.800752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600752 (E_RNA) where: Base-Base interactions energy: -312.007 where: short stacking energy: -137.891 Base-Backbone interact. energy: -1.168 local terms energy: -200.426440 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -981.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.684447 (E_RNA) where: Base-Base interactions energy: -605.864 where: short stacking energy: -282.653 Base-Backbone interact. energy: -0.951 local terms energy: -287.869619 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -922.396319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.396319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.596319 (E_RNA) where: Base-Base interactions energy: -567.195 where: short stacking energy: -265.861 Base-Backbone interact. energy: -1.513 local terms energy: -270.888495 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: -82.800 (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: 364 Temperature: 1.000000 Total energy: -903.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.284540 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -248.977 Base-Backbone interact. energy: -1.426 local terms energy: -261.027747 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: -86.400 (S_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: 364 Temperature: 1.050000 Total energy: -861.359760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.359760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.959760 (E_RNA) where: Base-Base interactions energy: -510.042 where: short stacking energy: -245.071 Base-Backbone interact. energy: 0.960 local terms energy: -265.877239 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -86.400 (S_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: 364 Temperature: 1.100000 Total energy: -818.245459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.245459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.845459 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -235.085 Base-Backbone interact. energy: 0.858 local terms energy: -247.833671 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -739.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.245191 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -208.643 Base-Backbone interact. energy: -0.268 local terms energy: -231.289800 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: -84.600 (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: 364 Temperature: 1.200000 Total energy: -664.787811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.787811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187811 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -177.164 Base-Backbone interact. energy: -1.012 local terms energy: -215.616959 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: -84.600 (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: 364 Temperature: 1.250000 Total energy: -655.469349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.469349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869349 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -172.035 Base-Backbone interact. energy: -1.019 local terms energy: -205.247339 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -579.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.208609 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -146.501 Base-Backbone interact. energy: -1.005 local terms energy: -194.885590 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: -86.400 (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: 364 Temperature: 1.350000 Total energy: -547.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.649835 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -130.414 Base-Backbone interact. energy: 1.887 local terms energy: -167.464165 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -971.443475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.443475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.043475 (E_RNA) where: Base-Base interactions energy: -579.052 where: short stacking energy: -291.112 Base-Backbone interact. energy: -0.285 local terms energy: -305.706522 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -924.432787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.432787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.832787 (E_RNA) where: Base-Base interactions energy: -556.703 where: short stacking energy: -270.763 Base-Backbone interact. energy: -1.742 local terms energy: -281.388055 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: -84.600 (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: 365 Temperature: 1.000000 Total energy: -896.174465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.174465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.774465 (E_RNA) where: Base-Base interactions energy: -534.973 where: short stacking energy: -249.630 Base-Backbone interact. energy: -2.006 local terms energy: -272.794669 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: -86.400 (S_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: 365 Temperature: 1.050000 Total energy: -867.808302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.008302 (E_RNA) where: Base-Base interactions energy: -513.936 where: short stacking energy: -233.420 Base-Backbone interact. energy: -1.227 local terms energy: -269.845791 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: -82.800 (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: 365 Temperature: 1.100000 Total energy: -806.267922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.267922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.867922 (E_RNA) where: Base-Base interactions energy: -483.616 where: short stacking energy: -231.778 Base-Backbone interact. energy: 0.023 local terms energy: -236.275498 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -743.228256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.228256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.628256 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -203.393 Base-Backbone interact. energy: 0.174 local terms energy: -232.045069 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: -84.600 (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: 365 Temperature: 1.200000 Total energy: -615.563324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963324 (E_RNA) where: Base-Base interactions energy: -327.602 where: short stacking energy: -140.043 Base-Backbone interact. energy: 1.836 local terms energy: -205.197106 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: -84.600 (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: 365 Temperature: 1.250000 Total energy: -613.511883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.511883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911883 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -146.103 Base-Backbone interact. energy: 5.533 local terms energy: -198.652793 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -631.134465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.134465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534465 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -157.955 Base-Backbone interact. energy: -1.575 local terms energy: -188.251739 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -84.600 (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: 365 Temperature: 1.350000 Total energy: -546.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.745818 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -115.052 Base-Backbone interact. energy: -1.369 local terms energy: -169.957116 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -957.980328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.980328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.580328 (E_RNA) where: Base-Base interactions energy: -569.277 where: short stacking energy: -276.670 Base-Backbone interact. energy: -0.203 local terms energy: -302.100552 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -935.918705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.918705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118705 (E_RNA) where: Base-Base interactions energy: -564.807 where: short stacking energy: -267.804 Base-Backbone interact. energy: 0.155 local terms energy: -288.467154 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -83.324 Dist. restrs. and SS energy: -82.800 (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: 366 Temperature: 1.000000 Total energy: -895.628343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.628343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.028343 (E_RNA) where: Base-Base interactions energy: -543.219 where: short stacking energy: -247.300 Base-Backbone interact. energy: -2.271 local terms energy: -265.538613 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: -84.600 (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: 366 Temperature: 1.050000 Total energy: -877.372504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.372504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.572504 (E_RNA) where: Base-Base interactions energy: -530.185 where: short stacking energy: -237.215 Base-Backbone interact. energy: -1.790 local terms energy: -262.597679 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -82.800 (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: 366 Temperature: 1.100000 Total energy: -821.276477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.276477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.676477 (E_RNA) where: Base-Base interactions energy: -476.149 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.514 local terms energy: -260.013123 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: -84.600 (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: 366 Temperature: 1.150000 Total energy: -738.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.368273 (E_RNA) where: Base-Base interactions energy: -432.369 where: short stacking energy: -190.622 Base-Backbone interact. energy: -1.215 local terms energy: -218.785131 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: -86.400 (S_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: 366 Temperature: 1.200000 Total energy: -665.219962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.219962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819962 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -174.891 Base-Backbone interact. energy: -1.041 local terms energy: -213.597036 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -638.791538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.791538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391538 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.175 local terms energy: -213.306221 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -633.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449574 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -183.349 Base-Backbone interact. energy: 2.009 local terms energy: -203.669287 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: -82.800 (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: 366 Temperature: 1.350000 Total energy: -565.257425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857425 (E_RNA) where: Base-Base interactions energy: -301.314 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.130 local terms energy: -186.413363 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -957.782512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.182512 (E_RNA) where: Base-Base interactions energy: -585.299 where: short stacking energy: -284.944 Base-Backbone interact. energy: -1.402 local terms energy: -286.482346 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -80.738 Dist. restrs. and SS energy: -84.600 (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: 367 Temperature: 0.950000 Total energy: -952.561320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.561320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.161320 (E_RNA) where: Base-Base interactions energy: -575.971 where: short stacking energy: -261.227 Base-Backbone interact. energy: -1.521 local terms energy: -288.668996 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -895.319496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.319496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.919496 (E_RNA) where: Base-Base interactions energy: -535.316 where: short stacking energy: -243.516 Base-Backbone interact. energy: -0.109 local terms energy: -273.494483 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: -86.400 (S_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: 367 Temperature: 1.050000 Total energy: -892.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.688923 (E_RNA) where: Base-Base interactions energy: -537.301 where: short stacking energy: -241.862 Base-Backbone interact. energy: -1.318 local terms energy: -267.069586 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -805.265786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.465786 (E_RNA) where: Base-Base interactions energy: -479.306 where: short stacking energy: -231.077 Base-Backbone interact. energy: -0.345 local terms energy: -242.815401 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: -82.800 (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: 367 Temperature: 1.150000 Total energy: -746.684340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.684340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.884340 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -209.379 Base-Backbone interact. energy: 0.117 local terms energy: -232.160496 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: -82.800 (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: 367 Temperature: 1.200000 Total energy: -644.183625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.183625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183625 (E_RNA) where: Base-Base interactions energy: -348.619 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.391 local terms energy: -214.174191 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -81.000 (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: 367 Temperature: 1.250000 Total energy: -647.957453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.957453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957453 (E_RNA) where: Base-Base interactions energy: -350.207 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.279 local terms energy: -216.471280 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: -81.000 (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: 367 Temperature: 1.300000 Total energy: -604.155415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755415 (E_RNA) where: Base-Base interactions energy: -335.293 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.916 local terms energy: -181.546065 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: -86.400 (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: 367 Temperature: 1.350000 Total energy: -593.115899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515899 (E_RNA) where: Base-Base interactions energy: -326.055 where: short stacking energy: -128.457 Base-Backbone interact. energy: 1.575 local terms energy: -184.036295 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -982.179642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.179642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.779642 (E_RNA) where: Base-Base interactions energy: -605.386 where: short stacking energy: -287.373 Base-Backbone interact. energy: -0.436 local terms energy: -289.957671 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -932.213945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.213945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.813945 (E_RNA) where: Base-Base interactions energy: -579.991 where: short stacking energy: -264.484 Base-Backbone interact. energy: -0.637 local terms energy: -265.186502 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -867.013045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.013045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.613045 (E_RNA) where: Base-Base interactions energy: -526.206 where: short stacking energy: -240.071 Base-Backbone interact. energy: -2.145 local terms energy: -252.261499 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -866.698641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.698641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.098641 (E_RNA) where: Base-Base interactions energy: -537.092 where: short stacking energy: -241.640 Base-Backbone interact. energy: -1.108 local terms energy: -243.898547 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: -84.600 (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: -762.706302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.706302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.906302 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -194.988 Base-Backbone interact. energy: 0.182 local terms energy: -253.579485 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: -82.800 (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: 368 Temperature: 1.150000 Total energy: -766.419990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.419990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.819990 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -202.171 Base-Backbone interact. energy: -0.517 local terms energy: -245.653692 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -679.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144134 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -172.702 Base-Backbone interact. energy: 0.178 local terms energy: -213.302121 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: -82.800 (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: 368 Temperature: 1.250000 Total energy: -631.540959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.540959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940959 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -172.881 Base-Backbone interact. energy: 1.050 local terms energy: -195.214085 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -84.600 (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: 368 Temperature: 1.300000 Total energy: -610.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338191 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -144.153 Base-Backbone interact. energy: 1.876 local terms energy: -190.430206 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: -84.600 (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: 368 Temperature: 1.350000 Total energy: -591.318613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918613 (E_RNA) where: Base-Base interactions energy: -319.056 where: short stacking energy: -139.626 Base-Backbone interact. energy: 0.265 local terms energy: -186.127526 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -987.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.934659 (E_RNA) where: Base-Base interactions energy: -609.169 where: short stacking energy: -287.587 Base-Backbone interact. energy: -1.304 local terms energy: -290.461812 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -943.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.478586 (E_RNA) where: Base-Base interactions energy: -575.135 where: short stacking energy: -266.370 Base-Backbone interact. energy: -1.653 local terms energy: -281.691133 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: -84.600 (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: 369 Temperature: 1.000000 Total energy: -886.038493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.038493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.638493 (E_RNA) where: Base-Base interactions energy: -515.741 where: short stacking energy: -248.037 Base-Backbone interact. energy: -2.483 local terms energy: -281.415210 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -887.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.906397 (E_RNA) where: Base-Base interactions energy: -531.266 where: short stacking energy: -237.130 Base-Backbone interact. energy: 0.583 local terms energy: -272.223193 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -84.600 (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: 369 Temperature: 1.100000 Total energy: -744.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.194819 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.333 local terms energy: -210.825013 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -86.400 (S_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: 369 Temperature: 1.150000 Total energy: -779.764412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.764412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.164412 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -205.361 Base-Backbone interact. energy: -0.660 local terms energy: -244.393977 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -654.739829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.739829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139829 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.447 local terms energy: -217.194465 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: -84.600 (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: 369 Temperature: 1.250000 Total energy: -647.043424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.043424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443424 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -165.880 Base-Backbone interact. energy: -1.173 local terms energy: -220.138045 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -84.600 (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: 369 Temperature: 1.300000 Total energy: -593.528169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928169 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -142.339 Base-Backbone interact. energy: -1.490 local terms energy: -196.029739 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: -84.600 (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: 369 Temperature: 1.350000 Total energy: -580.619092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019092 (E_RNA) where: Base-Base interactions energy: -295.502 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.441 local terms energy: -200.076237 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -970.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.941079 (E_RNA) where: Base-Base interactions energy: -581.896 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.602 local terms energy: -301.443758 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -937.982700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.982700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.582700 (E_RNA) where: Base-Base interactions energy: -566.747 where: short stacking energy: -264.076 Base-Backbone interact. energy: -0.817 local terms energy: -284.018769 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -887.678122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.678122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.078122 (E_RNA) where: Base-Base interactions energy: -535.910 where: short stacking energy: -261.912 Base-Backbone interact. energy: 1.089 local terms energy: -268.256781 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: -84.600 (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: 370 Temperature: 1.050000 Total energy: -890.544622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.544622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.944622 (E_RNA) where: Base-Base interactions energy: -514.781 where: short stacking energy: -251.010 Base-Backbone interact. energy: -0.440 local terms energy: -290.723358 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: -84.600 (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: 370 Temperature: 1.100000 Total energy: -787.122485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.122485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722485 (E_RNA) where: Base-Base interactions energy: -466.953 where: short stacking energy: -211.905 Base-Backbone interact. energy: -0.256 local terms energy: -233.513643 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -735.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.602483 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.349 local terms energy: -240.167259 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -681.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642174 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.012 local terms energy: -223.128678 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -82.800 (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: 370 Temperature: 1.250000 Total energy: -627.700409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.700409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100409 (E_RNA) where: Base-Base interactions energy: -336.094 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.948 local terms energy: -206.058691 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: -84.600 (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: 370 Temperature: 1.300000 Total energy: -552.992719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.392719 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -136.319 Base-Backbone interact. energy: -1.352 local terms energy: -154.939908 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: -84.600 (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: 370 Temperature: 1.350000 Total energy: -571.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131070 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -137.826 Base-Backbone interact. energy: 0.062 local terms energy: -189.579726 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -945.927849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.927849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.527849 (E_RNA) where: Base-Base interactions energy: -571.686 where: short stacking energy: -259.636 Base-Backbone interact. energy: -0.300 local terms energy: -287.541915 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -924.928546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.928546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.128546 (E_RNA) where: Base-Base interactions energy: -550.460 where: short stacking energy: -247.539 Base-Backbone interact. energy: -0.479 local terms energy: -291.189288 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -82.800 (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: 371 Temperature: 1.000000 Total energy: -900.868466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.868466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.068466 (E_RNA) where: Base-Base interactions energy: -532.661 where: short stacking energy: -253.518 Base-Backbone interact. energy: -0.705 local terms energy: -284.702141 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: -82.800 (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: 371 Temperature: 1.050000 Total energy: -867.912384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.912384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.512384 (E_RNA) where: Base-Base interactions energy: -518.813 where: short stacking energy: -239.009 Base-Backbone interact. energy: -1.002 local terms energy: -261.697245 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -86.400 (S_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: 371 Temperature: 1.100000 Total energy: -796.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.242428 (E_RNA) where: Base-Base interactions energy: -458.681 where: short stacking energy: -210.492 Base-Backbone interact. energy: -0.550 local terms energy: -251.010941 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -686.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667952 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -188.917 Base-Backbone interact. energy: -1.535 local terms energy: -218.434754 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: -82.800 (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: 371 Temperature: 1.200000 Total energy: -687.663510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.663510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263510 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.552 local terms energy: -216.390878 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: -86.400 (S_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: 371 Temperature: 1.250000 Total energy: -672.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974267 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -159.371 Base-Backbone interact. energy: -2.004 local terms energy: -215.916155 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: -82.800 (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: 371 Temperature: 1.300000 Total energy: -585.600220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000220 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -151.089 Base-Backbone interact. energy: -1.403 local terms energy: -182.883653 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: -84.600 (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: 371 Temperature: 1.350000 Total energy: -539.508984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.108984 (E_RNA) where: Base-Base interactions energy: -278.264 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.891 local terms energy: -173.954586 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -962.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.723021 (E_RNA) where: Base-Base interactions energy: -597.309 where: short stacking energy: -274.077 Base-Backbone interact. energy: 0.778 local terms energy: -281.191748 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: -84.600 (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: 372 Temperature: 0.950000 Total energy: -918.372470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.372470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.772470 (E_RNA) where: Base-Base interactions energy: -550.887 where: short stacking energy: -253.728 Base-Backbone interact. energy: -1.040 local terms energy: -281.845982 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -84.600 (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: 372 Temperature: 1.000000 Total energy: -895.523223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.523223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123223 (E_RNA) where: Base-Base interactions energy: -527.996 where: short stacking energy: -250.456 Base-Backbone interact. energy: -1.836 local terms energy: -279.291326 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: -86.400 (S_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: 372 Temperature: 1.050000 Total energy: -856.066060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.066060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.666060 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -233.699 Base-Backbone interact. energy: -1.666 local terms energy: -270.978827 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: -86.400 (S_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: 372 Temperature: 1.100000 Total energy: -804.390651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.390651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.790651 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.296 local terms energy: -258.773441 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -691.245177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.245177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845177 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.678 local terms energy: -225.915967 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -700.732405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.732405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.732405 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -182.874 Base-Backbone interact. energy: 0.292 local terms energy: -219.606636 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -640.533932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.533932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933932 (E_RNA) where: Base-Base interactions energy: -360.641 where: short stacking energy: -161.162 Base-Backbone interact. energy: 0.310 local terms energy: -195.602497 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: -84.600 (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: 372 Temperature: 1.300000 Total energy: -575.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826678 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -148.292 Base-Backbone interact. energy: 2.196 local terms energy: -174.930322 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: -86.400 (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: 372 Temperature: 1.350000 Total energy: -587.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991498 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -150.460 Base-Backbone interact. energy: 1.807 local terms energy: -187.328202 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -975.130753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.130753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.530753 (E_RNA) where: Base-Base interactions energy: -593.138 where: short stacking energy: -289.506 Base-Backbone interact. energy: -0.367 local terms energy: -297.025497 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -86.206 Dist. restrs. and SS energy: -84.600 (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: 373 Temperature: 0.950000 Total energy: -926.919251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.919251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.119251 (E_RNA) where: Base-Base interactions energy: -555.738 where: short stacking energy: -257.192 Base-Backbone interact. energy: -1.043 local terms energy: -287.338430 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: -82.800 (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: 373 Temperature: 1.000000 Total energy: -893.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.714051 (E_RNA) where: Base-Base interactions energy: -539.153 where: short stacking energy: -248.989 Base-Backbone interact. energy: -0.457 local terms energy: -267.103949 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -860.467943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.467943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.067943 (E_RNA) where: Base-Base interactions energy: -496.734 where: short stacking energy: -242.996 Base-Backbone interact. energy: -0.372 local terms energy: -276.962001 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -77.814 Dist. restrs. and SS energy: -86.400 (S_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: 373 Temperature: 1.100000 Total energy: -816.826988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.826988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.026988 (E_RNA) where: Base-Base interactions energy: -486.092 where: short stacking energy: -228.097 Base-Backbone interact. energy: -1.476 local terms energy: -246.458869 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -731.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.610637 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.375 local terms energy: -238.276620 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -720.516570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.516570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.716570 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -193.298 Base-Backbone interact. energy: 3.667 local terms energy: -233.628627 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: -82.800 (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: 373 Temperature: 1.250000 Total energy: -633.727936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.727936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327936 (E_RNA) where: Base-Base interactions energy: -341.362 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.386 local terms energy: -205.580462 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -582.071373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.471373 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -138.341 Base-Backbone interact. energy: -1.063 local terms energy: -179.106567 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: -84.600 (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: 373 Temperature: 1.350000 Total energy: -581.594113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.794113 (E_RNA) where: Base-Base interactions energy: -322.242 where: short stacking energy: -145.543 Base-Backbone interact. energy: 0.698 local terms energy: -177.249308 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -992.145539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.145539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.745539 (E_RNA) where: Base-Base interactions energy: -606.611 where: short stacking energy: -299.299 Base-Backbone interact. energy: -0.179 local terms energy: -298.954893 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -87.515 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -922.021676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.021676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.221676 (E_RNA) where: Base-Base interactions energy: -560.320 where: short stacking energy: -264.664 Base-Backbone interact. energy: -0.445 local terms energy: -278.457031 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -82.800 (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: 374 Temperature: 1.000000 Total energy: -852.107542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.707542 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -247.845 Base-Backbone interact. energy: -0.555 local terms energy: -256.364930 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -924.930124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.930124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.530124 (E_RNA) where: Base-Base interactions energy: -555.827 where: short stacking energy: -268.338 Base-Backbone interact. energy: 0.073 local terms energy: -282.775768 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -792.495252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.495252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.695252 (E_RNA) where: Base-Base interactions energy: -476.377 where: short stacking energy: -215.184 Base-Backbone interact. energy: -1.031 local terms energy: -232.287096 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -715.937611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.937611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.337611 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -195.841 Base-Backbone interact. energy: -0.156 local terms energy: -226.858831 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -84.600 (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: 374 Temperature: 1.200000 Total energy: -675.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703453 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -167.491 Base-Backbone interact. energy: -1.141 local terms energy: -238.313427 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -81.000 (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: 374 Temperature: 1.250000 Total energy: -781.248933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.248933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648933 (E_RNA) where: Base-Base interactions energy: -464.912 where: short stacking energy: -196.544 Base-Backbone interact. energy: -0.148 local terms energy: -231.588652 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: -84.600 (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: 374 Temperature: 1.300000 Total energy: -590.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318268 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -148.963 Base-Backbone interact. energy: 0.508 local terms energy: -189.351415 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: -82.800 (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: 374 Temperature: 1.350000 Total energy: -557.627199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227199 (E_RNA) where: Base-Base interactions energy: -298.248 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.562 local terms energy: -172.417435 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -992.573483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.573483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.173483 (E_RNA) where: Base-Base interactions energy: -613.176 where: short stacking energy: -283.376 Base-Backbone interact. energy: -0.081 local terms energy: -292.916134 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -936.859143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.459143 (E_RNA) where: Base-Base interactions energy: -560.836 where: short stacking energy: -273.318 Base-Backbone interact. energy: -0.105 local terms energy: -289.518105 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: -86.400 (S_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: 375 Temperature: 1.000000 Total energy: -891.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.634102 (E_RNA) where: Base-Base interactions energy: -551.916 where: short stacking energy: -262.962 Base-Backbone interact. energy: -0.773 local terms energy: -253.945481 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: -84.600 (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: 375 Temperature: 1.050000 Total energy: -893.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.306644 (E_RNA) where: Base-Base interactions energy: -526.477 where: short stacking energy: -243.621 Base-Backbone interact. energy: -1.879 local terms energy: -278.950393 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: -86.400 (S_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: 375 Temperature: 1.100000 Total energy: -830.212253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.212253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.612253 (E_RNA) where: Base-Base interactions energy: -476.956 where: short stacking energy: -231.703 Base-Backbone interact. energy: -0.860 local terms energy: -267.795755 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -735.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.911793 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -201.549 Base-Backbone interact. energy: 0.864 local terms energy: -228.759302 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -86.400 (S_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: 375 Temperature: 1.200000 Total energy: -642.163800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.163800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763800 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.840 local terms energy: -202.943177 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -705.769851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.769851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.169851 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -173.694 Base-Backbone interact. energy: 1.538 local terms energy: -233.454694 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: -84.600 (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: 375 Temperature: 1.300000 Total energy: -582.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091578 (E_RNA) where: Base-Base interactions energy: -307.056 where: short stacking energy: -145.589 Base-Backbone interact. energy: -3.153 local terms energy: -190.882367 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: -81.000 (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: 375 Temperature: 1.350000 Total energy: -576.727403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.927403 (E_RNA) where: Base-Base interactions energy: -326.722 where: short stacking energy: -146.140 Base-Backbone interact. energy: 1.080 local terms energy: -168.285665 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -988.543888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.543888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.143888 (E_RNA) where: Base-Base interactions energy: -610.643 where: short stacking energy: -289.599 Base-Backbone interact. energy: -0.876 local terms energy: -290.624072 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -912.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.429596 (E_RNA) where: Base-Base interactions energy: -552.846 where: short stacking energy: -254.430 Base-Backbone interact. energy: 0.322 local terms energy: -273.905579 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: -86.400 (S_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: 376 Temperature: 1.000000 Total energy: -874.337677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.337677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.537677 (E_RNA) where: Base-Base interactions energy: -528.090 where: short stacking energy: -242.986 Base-Backbone interact. energy: -0.322 local terms energy: -263.125164 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: -82.800 (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: 376 Temperature: 1.050000 Total energy: -829.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.735310 (E_RNA) where: Base-Base interactions energy: -490.292 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.273 local terms energy: -252.170019 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: -86.400 (S_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: 376 Temperature: 1.100000 Total energy: -832.209992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.209992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.609992 (E_RNA) where: Base-Base interactions energy: -479.461 where: short stacking energy: -249.144 Base-Backbone interact. energy: 0.204 local terms energy: -268.353025 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -743.005284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.805284 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -209.127 Base-Backbone interact. energy: 1.310 local terms energy: -228.625703 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: -79.200 (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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -665.102885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.102885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302885 (E_RNA) where: Base-Base interactions energy: -361.711 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.314 local terms energy: -220.277358 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -82.800 (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: 376 Temperature: 1.250000 Total energy: -607.777971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.777971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177971 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -165.100 Base-Backbone interact. energy: 0.855 local terms energy: -199.172422 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: -84.600 (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: 376 Temperature: 1.300000 Total energy: -587.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477652 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -138.806 Base-Backbone interact. energy: -2.617 local terms energy: -191.690663 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: -84.600 (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: 376 Temperature: 1.350000 Total energy: -556.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.781438 (E_RNA) where: Base-Base interactions energy: -291.256 where: short stacking energy: -141.580 Base-Backbone interact. energy: 1.342 local terms energy: -185.867538 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -976.009556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.009556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.409556 (E_RNA) where: Base-Base interactions energy: -608.110 where: short stacking energy: -289.991 Base-Backbone interact. energy: 0.615 local terms energy: -283.914666 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: -84.600 (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: 377 Temperature: 0.950000 Total energy: -902.083050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.083050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.483050 (E_RNA) where: Base-Base interactions energy: -542.639 where: short stacking energy: -258.571 Base-Backbone interact. energy: -0.547 local terms energy: -274.296936 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -84.600 (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: 377 Temperature: 1.000000 Total energy: -897.788467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.388467 (E_RNA) where: Base-Base interactions energy: -540.598 where: short stacking energy: -239.806 Base-Backbone interact. energy: -1.854 local terms energy: -268.936667 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: -86.400 (S_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: 377 Temperature: 1.050000 Total energy: -810.548591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.548591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.148591 (E_RNA) where: Base-Base interactions energy: -482.166 where: short stacking energy: -241.820 Base-Backbone interact. energy: 1.695 local terms energy: -243.678140 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: -86.400 (S_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: 377 Temperature: 1.100000 Total energy: -797.823202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.823202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.423202 (E_RNA) where: Base-Base interactions energy: -471.151 where: short stacking energy: -226.613 Base-Backbone interact. energy: 0.243 local terms energy: -240.515399 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -737.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.202369 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -202.677 Base-Backbone interact. energy: -0.464 local terms energy: -236.101471 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: -84.600 (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: 377 Temperature: 1.200000 Total energy: -693.051706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.051706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251706 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.985 local terms energy: -226.771152 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: -82.800 (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: 377 Temperature: 1.250000 Total energy: -626.800963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.800963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.000963 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -159.328 Base-Backbone interact. energy: 1.646 local terms energy: -202.460429 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: -82.800 (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: 377 Temperature: 1.300000 Total energy: -563.040799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.040799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640799 (E_RNA) where: Base-Base interactions energy: -304.142 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.535 local terms energy: -171.963293 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: -86.400 (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: 377 Temperature: 1.350000 Total energy: -604.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348310 (E_RNA) where: Base-Base interactions energy: -326.486 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.508 local terms energy: -191.355012 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -970.969440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.969440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.369440 (E_RNA) where: Base-Base interactions energy: -594.786 where: short stacking energy: -285.605 Base-Backbone interact. energy: -0.272 local terms energy: -291.311592 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: -84.600 (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: 378 Temperature: 0.950000 Total energy: -921.581861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.581861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.181861 (E_RNA) where: Base-Base interactions energy: -555.830 where: short stacking energy: -258.013 Base-Backbone interact. energy: -0.671 local terms energy: -278.681123 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -885.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.521061 (E_RNA) where: Base-Base interactions energy: -526.698 where: short stacking energy: -245.136 Base-Backbone interact. energy: -2.076 local terms energy: -270.746764 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: -86.400 (S_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: 378 Temperature: 1.050000 Total energy: -828.831512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.831512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.431512 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -216.057 Base-Backbone interact. energy: -0.259 local terms energy: -256.975658 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: -86.400 (S_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: 378 Temperature: 1.100000 Total energy: -742.320537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.320537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.920537 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -204.225 Base-Backbone interact. energy: -0.536 local terms energy: -238.392403 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: -86.400 (S_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: 378 Temperature: 1.150000 Total energy: -775.874696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.874696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.274696 (E_RNA) where: Base-Base interactions energy: -475.592 where: short stacking energy: -216.873 Base-Backbone interact. energy: -1.009 local terms energy: -214.673448 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -84.600 (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: 378 Temperature: 1.200000 Total energy: -714.333390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.333390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333390 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.772 local terms energy: -224.707675 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -611.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036823 (E_RNA) where: Base-Base interactions energy: -319.009 where: short stacking energy: -146.501 Base-Backbone interact. energy: -1.174 local terms energy: -209.854526 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: -81.000 (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: 378 Temperature: 1.300000 Total energy: -606.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.947862 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.758 local terms energy: -190.465395 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: -84.600 (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: 378 Temperature: 1.350000 Total energy: -554.094379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.094379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494379 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -126.187 Base-Backbone interact. energy: -2.059 local terms energy: -177.013154 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -985.776231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.776231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.176231 (E_RNA) where: Base-Base interactions energy: -600.398 where: short stacking energy: -280.459 Base-Backbone interact. energy: 0.631 local terms energy: -301.409862 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -84.600 (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: -939.971843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.971843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.371843 (E_RNA) where: Base-Base interactions energy: -569.177 where: short stacking energy: -279.061 Base-Backbone interact. energy: 1.395 local terms energy: -287.589577 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: -84.600 (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: 379 Temperature: 1.000000 Total energy: -896.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.014350 (E_RNA) where: Base-Base interactions energy: -549.788 where: short stacking energy: -259.063 Base-Backbone interact. energy: -0.059 local terms energy: -260.166571 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: -86.400 (S_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: 379 Temperature: 1.050000 Total energy: -832.533961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.533961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.133961 (E_RNA) where: Base-Base interactions energy: -490.856 where: short stacking energy: -223.059 Base-Backbone interact. energy: -0.111 local terms energy: -255.167182 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -86.400 (S_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: 379 Temperature: 1.100000 Total energy: -767.906887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.906887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.506887 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -200.834 Base-Backbone interact. energy: -1.277 local terms energy: -239.847704 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: -86.400 (S_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: 379 Temperature: 1.150000 Total energy: -817.399726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.399726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.799726 (E_RNA) where: Base-Base interactions energy: -484.626 where: short stacking energy: -234.074 Base-Backbone interact. energy: -0.214 local terms energy: -247.960249 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -84.600 (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: 379 Temperature: 1.200000 Total energy: -733.153819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.153819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.553819 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -185.121 Base-Backbone interact. energy: -1.182 local terms energy: -220.098923 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: -84.600 (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: -592.703847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903847 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -123.423 Base-Backbone interact. energy: -1.378 local terms energy: -190.927721 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: -82.800 (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: 379 Temperature: 1.300000 Total energy: -586.540000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.140000 (E_RNA) where: Base-Base interactions energy: -299.671 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.803 local terms energy: -199.666235 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: -86.400 (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: 379 Temperature: 1.350000 Total energy: -561.136160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.736160 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.333 local terms energy: -167.443148 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: -86.400 (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: 380 Temperature: 0.900000 Total energy: -935.533346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.533346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.133346 (E_RNA) where: Base-Base interactions energy: -564.899 where: short stacking energy: -258.506 Base-Backbone interact. energy: -0.283 local terms energy: -283.951367 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: -86.400 (S_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: 380 Temperature: 0.950000 Total energy: -931.900388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.900388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.300388 (E_RNA) where: Base-Base interactions energy: -551.992 where: short stacking energy: -252.498 Base-Backbone interact. energy: -0.493 local terms energy: -294.816059 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -84.600 (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: 380 Temperature: 1.000000 Total energy: -902.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.068203 (E_RNA) where: Base-Base interactions energy: -549.186 where: short stacking energy: -246.899 Base-Backbone interact. energy: 0.596 local terms energy: -271.478586 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: -82.800 (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: 380 Temperature: 1.050000 Total energy: -851.965850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.965850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.365850 (E_RNA) where: Base-Base interactions energy: -501.011 where: short stacking energy: -228.892 Base-Backbone interact. energy: 1.439 local terms energy: -267.794188 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: -84.600 (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: 380 Temperature: 1.100000 Total energy: -786.813634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.813634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.413634 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -225.038 Base-Backbone interact. energy: -1.438 local terms energy: -247.330049 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -735.169472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.169472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.769472 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.472 local terms energy: -233.656545 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -715.238261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.638261 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -178.105 Base-Backbone interact. energy: -1.146 local terms energy: -217.038512 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: -84.600 (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: 380 Temperature: 1.250000 Total energy: -601.108682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708682 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.839 local terms energy: -186.497922 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -573.743077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943077 (E_RNA) where: Base-Base interactions energy: -305.256 where: short stacking energy: -140.360 Base-Backbone interact. energy: 1.953 local terms energy: -187.639478 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: -82.800 (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: 380 Temperature: 1.350000 Total energy: -560.034498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.034498 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -124.367 Base-Backbone interact. energy: -1.778 local terms energy: -178.774981 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: -81.000 (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: 381 Temperature: 0.900000 Total energy: -945.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.173933 (E_RNA) where: Base-Base interactions energy: -568.030 where: short stacking energy: -258.491 Base-Backbone interact. energy: -0.259 local terms energy: -292.885421 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -940.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.598130 (E_RNA) where: Base-Base interactions energy: -570.882 where: short stacking energy: -268.131 Base-Backbone interact. energy: 0.292 local terms energy: -287.007792 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: -82.800 (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: 381 Temperature: 1.000000 Total energy: -897.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.627785 (E_RNA) where: Base-Base interactions energy: -548.840 where: short stacking energy: -234.291 Base-Backbone interact. energy: -3.204 local terms energy: -260.583408 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: -84.600 (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: 381 Temperature: 1.050000 Total energy: -852.438020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.438020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.038020 (E_RNA) where: Base-Base interactions energy: -512.350 where: short stacking energy: -239.624 Base-Backbone interact. energy: -0.894 local terms energy: -252.794153 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -86.400 (S_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: 381 Temperature: 1.100000 Total energy: -776.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.502188 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.878 local terms energy: -256.802587 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -733.140662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.740662 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -200.009 Base-Backbone interact. energy: -0.202 local terms energy: -239.034391 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -725.881807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.881807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.481807 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.692 local terms energy: -228.518119 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: -86.400 (S_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: -617.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939059 (E_RNA) where: Base-Base interactions energy: -337.458 where: short stacking energy: -157.885 Base-Backbone interact. energy: -1.643 local terms energy: -197.838891 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: -81.000 (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: 381 Temperature: 1.300000 Total energy: -572.610895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.010895 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -133.086 Base-Backbone interact. energy: -1.178 local terms energy: -188.321863 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: -84.600 (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: 381 Temperature: 1.350000 Total energy: -566.121177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721177 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -139.721 Base-Backbone interact. energy: -1.077 local terms energy: -182.403238 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: -86.400 (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: 382 Temperature: 0.900000 Total energy: -929.818880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.818880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.418880 (E_RNA) where: Base-Base interactions energy: -548.575 where: short stacking energy: -258.980 Base-Backbone interact. energy: 0.228 local terms energy: -295.071963 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -83.568 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -952.365545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.365545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.565545 (E_RNA) where: Base-Base interactions energy: -570.626 where: short stacking energy: -279.315 Base-Backbone interact. energy: -0.895 local terms energy: -298.045431 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: -82.800 (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: 382 Temperature: 1.000000 Total energy: -926.234667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.234667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.634667 (E_RNA) where: Base-Base interactions energy: -556.962 where: short stacking energy: -255.433 Base-Backbone interact. energy: 0.514 local terms energy: -285.187415 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: -84.600 (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: 382 Temperature: 1.050000 Total energy: -843.889135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.489135 (E_RNA) where: Base-Base interactions energy: -507.803 where: short stacking energy: -241.307 Base-Backbone interact. energy: -0.657 local terms energy: -249.028850 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: -86.400 (S_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: 382 Temperature: 1.100000 Total energy: -795.605125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.605125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.205125 (E_RNA) where: Base-Base interactions energy: -455.100 where: short stacking energy: -216.743 Base-Backbone interact. energy: -1.252 local terms energy: -252.853762 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -729.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.264842 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -205.620 Base-Backbone interact. energy: -1.572 local terms energy: -233.494924 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -739.172914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.172914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.772914 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -189.704 Base-Backbone interact. energy: 0.459 local terms energy: -209.771582 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -86.400 (S_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: -611.599673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.199673 (E_RNA) where: Base-Base interactions energy: -338.454 where: short stacking energy: -161.292 Base-Backbone interact. energy: 2.017 local terms energy: -188.763373 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -86.400 (S_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: 382 Temperature: 1.300000 Total energy: -582.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482483 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.031 local terms energy: -163.036174 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: -84.600 (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: 382 Temperature: 1.350000 Total energy: -561.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653338 (E_RNA) where: Base-Base interactions energy: -305.465 where: short stacking energy: -129.417 Base-Backbone interact. energy: -3.452 local terms energy: -169.735924 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: -82.800 (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: 383 Temperature: 0.900000 Total energy: -936.360093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.360093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.360093 (E_RNA) where: Base-Base interactions energy: -578.119 where: short stacking energy: -283.941 Base-Backbone interact. energy: -0.065 local terms energy: -277.176182 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: -81.000 (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: 383 Temperature: 0.950000 Total energy: -945.587880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.587880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.187880 (E_RNA) where: Base-Base interactions energy: -582.829 where: short stacking energy: -290.132 Base-Backbone interact. energy: 2.748 local terms energy: -279.106325 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: -86.400 (S_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: 383 Temperature: 1.000000 Total energy: -912.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.183800 (E_RNA) where: Base-Base interactions energy: -558.514 where: short stacking energy: -245.075 Base-Backbone interact. energy: -0.921 local terms energy: -266.748771 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -86.400 (S_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: 383 Temperature: 1.050000 Total energy: -841.023714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.023714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.623714 (E_RNA) where: Base-Base interactions energy: -478.680 where: short stacking energy: -215.955 Base-Backbone interact. energy: 0.114 local terms energy: -276.058109 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -798.005759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.005759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.405759 (E_RNA) where: Base-Base interactions energy: -465.282 where: short stacking energy: -205.849 Base-Backbone interact. energy: 0.053 local terms energy: -248.176736 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: -84.600 (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: 383 Temperature: 1.150000 Total energy: -766.394882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.394882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.594882 (E_RNA) where: Base-Base interactions energy: -470.235 where: short stacking energy: -203.891 Base-Backbone interact. energy: 0.490 local terms energy: -213.849487 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -687.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703373 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -194.468 Base-Backbone interact. energy: -0.631 local terms energy: -222.371023 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -84.600 (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: 383 Temperature: 1.250000 Total energy: -589.624764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624764 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.938 local terms energy: -181.182772 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: -81.000 (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: 383 Temperature: 1.300000 Total energy: -622.628029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.628029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828029 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.645 local terms energy: -205.233151 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: -82.800 (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: 383 Temperature: 1.350000 Total energy: -542.025467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.425467 (E_RNA) where: Base-Base interactions energy: -288.833 where: short stacking energy: -137.495 Base-Backbone interact. energy: 0.434 local terms energy: -169.026685 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: -84.600 (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: 384 Temperature: 0.900000 Total energy: -949.788839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.788839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.388839 (E_RNA) where: Base-Base interactions energy: -575.269 where: short stacking energy: -287.990 Base-Backbone interact. energy: -1.031 local terms energy: -287.089483 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -86.400 (S_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: 384 Temperature: 0.950000 Total energy: -957.698904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.698904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.098904 (E_RNA) where: Base-Base interactions energy: -582.665 where: short stacking energy: -290.736 Base-Backbone interact. energy: -0.303 local terms energy: -290.131057 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -86.011 Dist. restrs. and SS energy: -84.600 (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: 384 Temperature: 1.000000 Total energy: -909.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.918662 (E_RNA) where: Base-Base interactions energy: -547.045 where: short stacking energy: -240.614 Base-Backbone interact. energy: 0.065 local terms energy: -275.938448 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: -86.400 (S_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: 384 Temperature: 1.050000 Total energy: -834.206060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.206060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.806060 (E_RNA) where: Base-Base interactions energy: -486.905 where: short stacking energy: -224.394 Base-Backbone interact. energy: -0.207 local terms energy: -260.694584 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: -86.400 (S_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: -804.967611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.967611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.167611 (E_RNA) where: Base-Base interactions energy: -487.574 where: short stacking energy: -222.367 Base-Backbone interact. energy: -0.946 local terms energy: -233.647135 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: -82.800 (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: 384 Temperature: 1.150000 Total energy: -797.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.713720 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -219.548 Base-Backbone interact. energy: -0.376 local terms energy: -253.181022 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -723.982200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.982200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582200 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -187.926 Base-Backbone interact. energy: 0.384 local terms energy: -217.966885 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: -86.400 (S_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: 384 Temperature: 1.250000 Total energy: -596.605338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.205338 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.064 local terms energy: -193.877838 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: -86.400 (S_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: 384 Temperature: 1.300000 Total energy: -588.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790442 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -133.584 Base-Backbone interact. energy: -1.397 local terms energy: -196.174006 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: -86.400 (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: 384 Temperature: 1.350000 Total energy: -551.950092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350092 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -137.244 Base-Backbone interact. energy: -1.168 local terms energy: -179.872327 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: -84.600 (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: 385 Temperature: 0.900000 Total energy: -952.757662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.757662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.157662 (E_RNA) where: Base-Base interactions energy: -563.353 where: short stacking energy: -274.020 Base-Backbone interact. energy: -0.840 local terms energy: -303.965233 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -938.161994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.161994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.761994 (E_RNA) where: Base-Base interactions energy: -561.810 where: short stacking energy: -269.457 Base-Backbone interact. energy: -0.521 local terms energy: -289.430289 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -929.201331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.201331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.801331 (E_RNA) where: Base-Base interactions energy: -565.333 where: short stacking energy: -267.223 Base-Backbone interact. energy: 1.349 local terms energy: -278.817075 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -86.400 (S_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: 385 Temperature: 1.050000 Total energy: -828.001105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.001105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.201105 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -229.410 Base-Backbone interact. energy: -0.521 local terms energy: -252.708922 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: -82.800 (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: 385 Temperature: 1.100000 Total energy: -786.956905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.956905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.956905 (E_RNA) where: Base-Base interactions energy: -459.050 where: short stacking energy: -211.769 Base-Backbone interact. energy: -2.649 local terms energy: -244.257497 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: -81.000 (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: 385 Temperature: 1.150000 Total energy: -769.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.922172 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -200.455 Base-Backbone interact. energy: -0.107 local terms energy: -233.686573 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -699.896823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.896823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.896823 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -185.952 Base-Backbone interact. energy: 0.749 local terms energy: -225.471839 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -81.000 (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: 385 Temperature: 1.250000 Total energy: -600.221454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621454 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.406 local terms energy: -207.578547 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: -84.600 (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: 385 Temperature: 1.300000 Total energy: -611.440230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.440230 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.214 local terms energy: -204.422014 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: -81.000 (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: 385 Temperature: 1.350000 Total energy: -539.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.223498 (E_RNA) where: Base-Base interactions energy: -281.570 where: short stacking energy: -130.137 Base-Backbone interact. energy: -1.441 local terms energy: -182.212616 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: -73.800 (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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -970.385867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.385867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.585867 (E_RNA) where: Base-Base interactions energy: -602.617 where: short stacking energy: -290.564 Base-Backbone interact. energy: -0.351 local terms energy: -284.617316 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: -82.800 (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: 386 Temperature: 0.950000 Total energy: -931.180642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.180642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.580642 (E_RNA) where: Base-Base interactions energy: -567.335 where: short stacking energy: -270.620 Base-Backbone interact. energy: 0.069 local terms energy: -279.313961 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: -84.600 (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: 386 Temperature: 1.000000 Total energy: -938.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.029216 (E_RNA) where: Base-Base interactions energy: -564.962 where: short stacking energy: -277.452 Base-Backbone interact. energy: -0.155 local terms energy: -286.912239 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -86.400 (S_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: 386 Temperature: 1.050000 Total energy: -846.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.598085 (E_RNA) where: Base-Base interactions energy: -502.957 where: short stacking energy: -248.550 Base-Backbone interact. energy: -1.101 local terms energy: -257.540870 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: -84.600 (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: 386 Temperature: 1.100000 Total energy: -824.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.074822 (E_RNA) where: Base-Base interactions energy: -495.869 where: short stacking energy: -227.186 Base-Backbone interact. energy: -0.892 local terms energy: -243.313615 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: -84.600 (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: 386 Temperature: 1.150000 Total energy: -772.954358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.954358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.554358 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -207.436 Base-Backbone interact. energy: -0.587 local terms energy: -246.054896 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -679.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321686 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -178.961 Base-Backbone interact. energy: -1.137 local terms energy: -204.908311 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -86.400 (S_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: 386 Temperature: 1.250000 Total energy: -601.791420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991420 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.988 local terms energy: -192.650585 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: -82.800 (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: 386 Temperature: 1.300000 Total energy: -601.424585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024585 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -157.370 Base-Backbone interact. energy: 1.441 local terms energy: -189.128822 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -86.400 (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: 386 Temperature: 1.350000 Total energy: -533.813487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.813487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013487 (E_RNA) where: Base-Base interactions energy: -286.809 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.589 local terms energy: -163.615386 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -973.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.317618 (E_RNA) where: Base-Base interactions energy: -601.345 where: short stacking energy: -286.580 Base-Backbone interact. energy: -0.488 local terms energy: -287.484684 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -83.312 Dist. restrs. and SS energy: -84.600 (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: 387 Temperature: 0.950000 Total energy: -952.198246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.198246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.598246 (E_RNA) where: Base-Base interactions energy: -581.904 where: short stacking energy: -266.982 Base-Backbone interact. energy: -0.699 local terms energy: -284.994732 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: -84.600 (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: 387 Temperature: 1.000000 Total energy: -898.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844361 (E_RNA) where: Base-Base interactions energy: -537.108 where: short stacking energy: -254.115 Base-Backbone interact. energy: -0.500 local terms energy: -274.235804 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -823.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.037472 (E_RNA) where: Base-Base interactions energy: -501.529 where: short stacking energy: -224.160 Base-Backbone interact. energy: -0.379 local terms energy: -235.129061 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: -86.400 (S_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: 387 Temperature: 1.100000 Total energy: -803.635926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.635926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.035926 (E_RNA) where: Base-Base interactions energy: -479.215 where: short stacking energy: -220.797 Base-Backbone interact. energy: -0.673 local terms energy: -239.147855 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: -84.600 (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: 387 Temperature: 1.150000 Total energy: -754.094091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.094091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.494091 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -203.077 Base-Backbone interact. energy: -0.519 local terms energy: -242.600926 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -659.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734023 (E_RNA) where: Base-Base interactions energy: -368.972 where: short stacking energy: -155.120 Base-Backbone interact. energy: -2.700 local terms energy: -201.061609 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: -86.400 (S_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: 387 Temperature: 1.250000 Total energy: -603.143756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.743756 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -141.273 Base-Backbone interact. energy: -1.475 local terms energy: -197.227740 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: -86.400 (S_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: 387 Temperature: 1.300000 Total energy: -601.691987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691987 (E_RNA) where: Base-Base interactions energy: -329.025 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.620 local terms energy: -191.046659 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: -81.000 (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: 387 Temperature: 1.350000 Total energy: -546.215403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.615403 (E_RNA) where: Base-Base interactions energy: -297.894 where: short stacking energy: -116.539 Base-Backbone interact. energy: -1.582 local terms energy: -162.139520 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -995.289564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.289564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.889564 (E_RNA) where: Base-Base interactions energy: -596.462 where: short stacking energy: -284.486 Base-Backbone interact. energy: -1.509 local terms energy: -310.918227 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -941.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.558255 (E_RNA) where: Base-Base interactions energy: -577.532 where: short stacking energy: -262.577 Base-Backbone interact. energy: -1.656 local terms energy: -276.369407 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -896.182389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.182389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782389 (E_RNA) where: Base-Base interactions energy: -539.276 where: short stacking energy: -257.817 Base-Backbone interact. energy: -1.168 local terms energy: -269.338077 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -794.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.872860 (E_RNA) where: Base-Base interactions energy: -458.511 where: short stacking energy: -196.620 Base-Backbone interact. energy: -0.304 local terms energy: -251.057271 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: -84.600 (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: 388 Temperature: 1.100000 Total energy: -821.770181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.770181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.170181 (E_RNA) where: Base-Base interactions energy: -493.285 where: short stacking energy: -240.926 Base-Backbone interact. energy: -1.555 local terms energy: -242.330914 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -84.600 (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: 388 Temperature: 1.150000 Total energy: -792.418294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.418294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.018294 (E_RNA) where: Base-Base interactions energy: -475.301 where: short stacking energy: -214.986 Base-Backbone interact. energy: 0.582 local terms energy: -231.299726 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -687.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828518 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -172.555 Base-Backbone interact. energy: -1.266 local terms energy: -216.580567 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: -79.200 (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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -617.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866007 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -160.772 Base-Backbone interact. energy: 2.620 local terms energy: -205.074685 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: -82.800 (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: 388 Temperature: 1.300000 Total energy: -612.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643127 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -159.973 Base-Backbone interact. energy: 0.711 local terms energy: -181.619497 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: -82.800 (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: 388 Temperature: 1.350000 Total energy: -548.725506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.925506 (E_RNA) where: Base-Base interactions energy: -286.758 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.708 local terms energy: -180.875368 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -972.191051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.191051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.791051 (E_RNA) where: Base-Base interactions energy: -592.058 where: short stacking energy: -281.213 Base-Backbone interact. energy: -0.729 local terms energy: -293.004511 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -938.447326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.447326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.047326 (E_RNA) where: Base-Base interactions energy: -569.404 where: short stacking energy: -250.143 Base-Backbone interact. energy: -1.631 local terms energy: -281.013105 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -908.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.261256 (E_RNA) where: Base-Base interactions energy: -530.581 where: short stacking energy: -242.521 Base-Backbone interact. energy: -1.130 local terms energy: -292.550230 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -84.600 (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: 389 Temperature: 1.050000 Total energy: -864.547548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.547548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.747548 (E_RNA) where: Base-Base interactions energy: -491.815 where: short stacking energy: -243.041 Base-Backbone interact. energy: -0.663 local terms energy: -289.269471 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: -82.800 (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: 389 Temperature: 1.100000 Total energy: -789.524059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.524059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.924059 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.348 local terms energy: -245.426888 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: -84.600 (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: 389 Temperature: 1.150000 Total energy: -768.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002024 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -214.053 Base-Backbone interact. energy: 1.606 local terms energy: -230.587720 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -670.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781884 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -168.662 Base-Backbone interact. energy: 0.249 local terms energy: -212.828797 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: -84.600 (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: 389 Temperature: 1.250000 Total energy: -634.177327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.177327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777327 (E_RNA) where: Base-Base interactions energy: -332.211 where: short stacking energy: -149.312 Base-Backbone interact. energy: -1.465 local terms energy: -214.101229 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: -86.400 (S_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: -572.015583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815583 (E_RNA) where: Base-Base interactions energy: -307.385 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.568 local terms energy: -184.862547 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -559.595433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.795433 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.571 local terms energy: -172.431024 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -957.827016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.827016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.227016 (E_RNA) where: Base-Base interactions energy: -584.477 where: short stacking energy: -269.301 Base-Backbone interact. energy: -0.699 local terms energy: -288.051258 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -944.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.047377 (E_RNA) where: Base-Base interactions energy: -584.193 where: short stacking energy: -284.259 Base-Backbone interact. energy: -1.485 local terms energy: -272.369152 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: -86.400 (S_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: -871.252142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.852142 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -257.606 Base-Backbone interact. energy: -0.536 local terms energy: -272.982941 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -876.340944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.340944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.940944 (E_RNA) where: Base-Base interactions energy: -523.542 where: short stacking energy: -229.895 Base-Backbone interact. energy: -0.693 local terms energy: -265.706389 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -813.857586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.457586 (E_RNA) where: Base-Base interactions energy: -492.393 where: short stacking energy: -210.221 Base-Backbone interact. energy: -0.976 local terms energy: -234.088176 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: -86.400 (S_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: 390 Temperature: 1.150000 Total energy: -752.489977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.489977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.089977 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -197.033 Base-Backbone interact. energy: 0.479 local terms energy: -205.685930 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -674.669443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.669443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869443 (E_RNA) where: Base-Base interactions energy: -362.365 where: short stacking energy: -178.699 Base-Backbone interact. energy: -0.111 local terms energy: -229.393470 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -82.800 (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: 390 Temperature: 1.250000 Total energy: -643.569059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.569059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169059 (E_RNA) where: Base-Base interactions energy: -348.043 where: short stacking energy: -166.482 Base-Backbone interact. energy: 0.287 local terms energy: -209.412373 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -559.023171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423171 (E_RNA) where: Base-Base interactions energy: -305.838 where: short stacking energy: -135.097 Base-Backbone interact. energy: 3.774 local terms energy: -172.359032 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: -84.600 (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: 390 Temperature: 1.350000 Total energy: -574.701455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301455 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.621 local terms energy: -157.816688 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -934.530097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.530097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.730097 (E_RNA) where: Base-Base interactions energy: -575.744 where: short stacking energy: -267.537 Base-Backbone interact. energy: -1.443 local terms energy: -274.542591 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -946.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.906675 (E_RNA) where: Base-Base interactions energy: -570.761 where: short stacking energy: -268.718 Base-Backbone interact. energy: 0.808 local terms energy: -289.953669 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: -86.400 (S_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: -864.195411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.195411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.595411 (E_RNA) where: Base-Base interactions energy: -496.339 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.841 local terms energy: -282.414819 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: -84.600 (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: 391 Temperature: 1.050000 Total energy: -876.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.219413 (E_RNA) where: Base-Base interactions energy: -508.277 where: short stacking energy: -229.726 Base-Backbone interact. energy: -0.932 local terms energy: -284.011044 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: -82.800 (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: 391 Temperature: 1.100000 Total energy: -838.070438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.070438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.470438 (E_RNA) where: Base-Base interactions energy: -508.752 where: short stacking energy: -218.382 Base-Backbone interact. energy: 0.101 local terms energy: -244.819545 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: -84.600 (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: 391 Temperature: 1.150000 Total energy: -747.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.059766 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -197.849 Base-Backbone interact. energy: -1.898 local terms energy: -232.904983 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -710.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.167321 (E_RNA) where: Base-Base interactions energy: -403.379 where: short stacking energy: -199.354 Base-Backbone interact. energy: 0.017 local terms energy: -224.805603 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: -82.800 (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: 391 Temperature: 1.250000 Total energy: -624.416618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.616618 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -155.572 Base-Backbone interact. energy: -1.506 local terms energy: -185.019594 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: -82.800 (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: 391 Temperature: 1.300000 Total energy: -597.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.939214 (E_RNA) where: Base-Base interactions energy: -314.703 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.423 local terms energy: -195.812925 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: -86.400 (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: 391 Temperature: 1.350000 Total energy: -576.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126745 (E_RNA) where: Base-Base interactions energy: -308.492 where: short stacking energy: -141.924 Base-Backbone interact. energy: -0.857 local terms energy: -184.777063 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -977.588683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.588683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.188683 (E_RNA) where: Base-Base interactions energy: -598.862 where: short stacking energy: -280.460 Base-Backbone interact. energy: -0.183 local terms energy: -292.144180 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: -86.400 (S_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: 392 Temperature: 0.950000 Total energy: -919.902632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.902632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.302632 (E_RNA) where: Base-Base interactions energy: -570.541 where: short stacking energy: -244.224 Base-Backbone interact. energy: 0.630 local terms energy: -265.391605 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: -84.600 (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: 392 Temperature: 1.000000 Total energy: -918.347125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.347125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.747125 (E_RNA) where: Base-Base interactions energy: -552.940 where: short stacking energy: -245.077 Base-Backbone interact. energy: -2.063 local terms energy: -278.743885 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: -84.600 (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: -856.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.229950 (E_RNA) where: Base-Base interactions energy: -498.410 where: short stacking energy: -244.282 Base-Backbone interact. energy: -0.385 local terms energy: -271.434863 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -827.291542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.691542 (E_RNA) where: Base-Base interactions energy: -504.882 where: short stacking energy: -220.881 Base-Backbone interact. energy: -0.858 local terms energy: -236.952122 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: -84.600 (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: 392 Temperature: 1.150000 Total energy: -730.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.371341 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.270 local terms energy: -229.083558 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -722.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500684 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -178.081 Base-Backbone interact. energy: 0.920 local terms energy: -225.709000 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -86.400 (S_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: 392 Temperature: 1.250000 Total energy: -619.259083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659083 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.243 local terms energy: -194.726159 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: -84.600 (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: 392 Temperature: 1.300000 Total energy: -596.955524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.555524 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.805 local terms energy: -195.345548 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: -86.400 (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: 392 Temperature: 1.350000 Total energy: -543.777252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177252 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -128.650 Base-Backbone interact. energy: 1.318 local terms energy: -159.483752 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -972.923520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.523520 (E_RNA) where: Base-Base interactions energy: -580.662 where: short stacking energy: -260.287 Base-Backbone interact. energy: -0.200 local terms energy: -305.661219 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -949.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.099434 (E_RNA) where: Base-Base interactions energy: -554.040 where: short stacking energy: -263.060 Base-Backbone interact. energy: 1.775 local terms energy: -310.834627 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: -86.400 (S_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: 393 Temperature: 1.000000 Total energy: -912.435635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.435635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.035635 (E_RNA) where: Base-Base interactions energy: -547.060 where: short stacking energy: -264.901 Base-Backbone interact. energy: 0.015 local terms energy: -278.990744 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -81.147 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -817.621757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.621757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.221757 (E_RNA) where: Base-Base interactions energy: -479.722 where: short stacking energy: -214.921 Base-Backbone interact. energy: -2.409 local terms energy: -249.091122 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -86.400 (S_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: 393 Temperature: 1.100000 Total energy: -809.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.013462 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -225.990 Base-Backbone interact. energy: -0.664 local terms energy: -263.014776 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: -84.600 (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: 393 Temperature: 1.150000 Total energy: -788.509074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.509074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.109074 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -210.827 Base-Backbone interact. energy: -1.277 local terms energy: -236.696819 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -679.422708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.422708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022708 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -183.864 Base-Backbone interact. energy: 1.226 local terms energy: -218.216369 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -86.400 (S_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: 393 Temperature: 1.250000 Total energy: -637.976931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.976931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376931 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -168.821 Base-Backbone interact. energy: 2.088 local terms energy: -206.721308 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: -84.600 (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: 393 Temperature: 1.300000 Total energy: -606.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338492 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.004 local terms energy: -201.758450 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: -84.600 (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: 393 Temperature: 1.350000 Total energy: -550.008795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008795 (E_RNA) where: Base-Base interactions energy: -314.902 where: short stacking energy: -132.931 Base-Backbone interact. energy: 0.234 local terms energy: -154.341196 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -976.773562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.773562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.973562 (E_RNA) where: Base-Base interactions energy: -588.816 where: short stacking energy: -275.206 Base-Backbone interact. energy: -0.232 local terms energy: -304.925584 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: -82.800 (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: 394 Temperature: 0.950000 Total energy: -956.786442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.786442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.386442 (E_RNA) where: Base-Base interactions energy: -587.334 where: short stacking energy: -276.540 Base-Backbone interact. energy: -0.510 local terms energy: -282.543037 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: -86.400 (S_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: 394 Temperature: 1.000000 Total energy: -911.942325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.942325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.342325 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -259.793 Base-Backbone interact. energy: -0.680 local terms energy: -273.529491 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: -84.600 (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: 394 Temperature: 1.050000 Total energy: -860.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.605045 (E_RNA) where: Base-Base interactions energy: -518.482 where: short stacking energy: -239.335 Base-Backbone interact. energy: -0.538 local terms energy: -256.584104 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: -84.600 (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: 394 Temperature: 1.100000 Total energy: -830.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.832764 (E_RNA) where: Base-Base interactions energy: -470.585 where: short stacking energy: -237.556 Base-Backbone interact. energy: -0.634 local terms energy: -274.613422 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: -84.600 (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: 394 Temperature: 1.150000 Total energy: -765.649944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.649944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.849944 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -195.232 Base-Backbone interact. energy: -0.011 local terms energy: -260.746612 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -61.233 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -709.353474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.353474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.553474 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -201.423 Base-Backbone interact. energy: 1.285 local terms energy: -225.054826 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: -82.800 (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: 394 Temperature: 1.250000 Total energy: -644.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222284 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -146.021 Base-Backbone interact. energy: -1.054 local terms energy: -217.421961 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: -84.600 (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: 394 Temperature: 1.300000 Total energy: -608.834187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434187 (E_RNA) where: Base-Base interactions energy: -320.770 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.413 local terms energy: -201.250683 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: -86.400 (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: 394 Temperature: 1.350000 Total energy: -591.555219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155219 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -146.759 Base-Backbone interact. energy: 1.843 local terms energy: -194.207775 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -981.157360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.757360 (E_RNA) where: Base-Base interactions energy: -595.480 where: short stacking energy: -300.513 Base-Backbone interact. energy: 1.258 local terms energy: -300.535638 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -929.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.684185 (E_RNA) where: Base-Base interactions energy: -553.667 where: short stacking energy: -264.203 Base-Backbone interact. energy: -1.425 local terms energy: -289.592994 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -81.092 Dist. restrs. and SS energy: -84.600 (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: 395 Temperature: 1.000000 Total energy: -933.776265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.776265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.176265 (E_RNA) where: Base-Base interactions energy: -574.118 where: short stacking energy: -262.950 Base-Backbone interact. energy: -0.456 local terms energy: -274.601485 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: -84.600 (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: 395 Temperature: 1.050000 Total energy: -847.993646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.993646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.193646 (E_RNA) where: Base-Base interactions energy: -502.516 where: short stacking energy: -251.667 Base-Backbone interact. energy: 1.765 local terms energy: -264.442611 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -82.800 (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: 395 Temperature: 1.100000 Total energy: -825.158031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.158031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558031 (E_RNA) where: Base-Base interactions energy: -487.989 where: short stacking energy: -222.088 Base-Backbone interact. energy: -1.132 local terms energy: -251.436050 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: -84.600 (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: 395 Temperature: 1.150000 Total energy: -782.045216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.045216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.445216 (E_RNA) where: Base-Base interactions energy: -458.978 where: short stacking energy: -216.209 Base-Backbone interact. energy: -0.440 local terms energy: -238.027973 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -737.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.729558 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.666 local terms energy: -234.681310 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: -86.400 (S_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: 395 Temperature: 1.250000 Total energy: -692.360916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.360916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760916 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.225 local terms energy: -225.073295 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: -84.600 (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: 395 Temperature: 1.300000 Total energy: -592.557412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957412 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -159.718 Base-Backbone interact. energy: -1.268 local terms energy: -184.843644 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: -84.600 (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: -602.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.926071 (E_RNA) where: Base-Base interactions energy: -320.730 where: short stacking energy: -141.604 Base-Backbone interact. energy: -1.081 local terms energy: -198.114391 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -950.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.612009 (E_RNA) where: Base-Base interactions energy: -585.229 where: short stacking energy: -272.434 Base-Backbone interact. energy: -0.834 local terms energy: -277.549369 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -908.912082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.912082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.512082 (E_RNA) where: Base-Base interactions energy: -530.288 where: short stacking energy: -250.958 Base-Backbone interact. energy: -0.470 local terms energy: -291.753917 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: -86.400 (S_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: -880.961305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.961305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.161305 (E_RNA) where: Base-Base interactions energy: -517.749 where: short stacking energy: -250.268 Base-Backbone interact. energy: -0.016 local terms energy: -280.395476 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -82.800 (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: 396 Temperature: 1.050000 Total energy: -871.898581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.898581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.498581 (E_RNA) where: Base-Base interactions energy: -532.280 where: short stacking energy: -254.047 Base-Backbone interact. energy: -0.466 local terms energy: -252.752692 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -814.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.995852 (E_RNA) where: Base-Base interactions energy: -477.328 where: short stacking energy: -213.385 Base-Backbone interact. energy: -0.199 local terms energy: -252.468268 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: -84.600 (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: 396 Temperature: 1.150000 Total energy: -779.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.991284 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.334 local terms energy: -249.538543 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -697.376523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976523 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -197.842 Base-Backbone interact. energy: 0.847 local terms energy: -214.633005 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: -86.400 (S_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: 396 Temperature: 1.250000 Total energy: -653.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178254 (E_RNA) where: Base-Base interactions energy: -363.323 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.761 local terms energy: -207.094136 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: -82.800 (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: 396 Temperature: 1.300000 Total energy: -599.655271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055271 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -147.734 Base-Backbone interact. energy: 2.417 local terms energy: -194.435390 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: -84.600 (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: 396 Temperature: 1.350000 Total energy: -568.073147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.073147 (E_RNA) where: Base-Base interactions energy: -303.040 where: short stacking energy: -141.439 Base-Backbone interact. energy: 2.582 local terms energy: -186.615524 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -958.095693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.095693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.295693 (E_RNA) where: Base-Base interactions energy: -568.951 where: short stacking energy: -280.508 Base-Backbone interact. energy: -0.118 local terms energy: -306.226452 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -82.800 (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: 397 Temperature: 0.950000 Total energy: -912.834946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.834946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.434946 (E_RNA) where: Base-Base interactions energy: -521.828 where: short stacking energy: -265.330 Base-Backbone interact. energy: -0.013 local terms energy: -304.594154 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -915.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.671278 (E_RNA) where: Base-Base interactions energy: -555.602 where: short stacking energy: -259.407 Base-Backbone interact. energy: -0.119 local terms energy: -274.950656 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: -84.600 (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: 397 Temperature: 1.050000 Total energy: -887.305374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.305374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.905374 (E_RNA) where: Base-Base interactions energy: -531.825 where: short stacking energy: -241.748 Base-Backbone interact. energy: -0.477 local terms energy: -268.603707 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -810.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.825600 (E_RNA) where: Base-Base interactions energy: -493.905 where: short stacking energy: -229.158 Base-Backbone interact. energy: -1.217 local terms energy: -234.703611 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: -81.000 (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: 397 Temperature: 1.150000 Total energy: -741.996213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.996213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.396213 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -208.802 Base-Backbone interact. energy: 1.974 local terms energy: -218.220510 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -669.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216568 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -156.217 Base-Backbone interact. energy: -1.544 local terms energy: -210.478792 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: -86.400 (S_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: 397 Temperature: 1.250000 Total energy: -647.870224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.870224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070224 (E_RNA) where: Base-Base interactions energy: -357.714 where: short stacking energy: -162.172 Base-Backbone interact. energy: 0.228 local terms energy: -207.584013 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: -82.800 (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: 397 Temperature: 1.300000 Total energy: -578.224602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624602 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.695 local terms energy: -184.303495 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: -84.600 (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: 397 Temperature: 1.350000 Total energy: -579.280389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880389 (E_RNA) where: Base-Base interactions energy: -316.527 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.060 local terms energy: -176.294193 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -957.521430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.521430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.921430 (E_RNA) where: Base-Base interactions energy: -581.336 where: short stacking energy: -274.317 Base-Backbone interact. energy: -0.859 local terms energy: -290.726195 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: -84.600 (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: 398 Temperature: 0.950000 Total energy: -917.487409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.487409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.087409 (E_RNA) where: Base-Base interactions energy: -533.358 where: short stacking energy: -269.856 Base-Backbone interact. energy: -0.201 local terms energy: -297.528459 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -87.111 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -929.308126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.308126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.908126 (E_RNA) where: Base-Base interactions energy: -577.950 where: short stacking energy: -266.828 Base-Backbone interact. energy: -1.069 local terms energy: -263.888684 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: -86.400 (S_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: 398 Temperature: 1.050000 Total energy: -873.056366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.056366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.456366 (E_RNA) where: Base-Base interactions energy: -530.353 where: short stacking energy: -251.569 Base-Backbone interact. energy: -0.431 local terms energy: -257.672229 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: -84.600 (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: -835.950854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.950854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.550854 (E_RNA) where: Base-Base interactions energy: -504.223 where: short stacking energy: -243.812 Base-Backbone interact. energy: -3.020 local terms energy: -242.307791 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -86.400 (S_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: 398 Temperature: 1.150000 Total energy: -754.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.164716 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -193.829 Base-Backbone interact. energy: -0.354 local terms energy: -240.111250 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -672.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009639 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -185.066 Base-Backbone interact. energy: -0.038 local terms energy: -225.232600 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: -86.400 (S_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: 398 Temperature: 1.250000 Total energy: -678.841868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.841868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241868 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -146.435 Base-Backbone interact. energy: -1.194 local terms energy: -215.347530 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: -84.600 (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: 398 Temperature: 1.300000 Total energy: -564.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382911 (E_RNA) where: Base-Base interactions energy: -295.806 where: short stacking energy: -135.937 Base-Backbone interact. energy: 0.707 local terms energy: -185.283746 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: -84.600 (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: 398 Temperature: 1.350000 Total energy: -550.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771506 (E_RNA) where: Base-Base interactions energy: -277.763 where: short stacking energy: -128.882 Base-Backbone interact. energy: 0.539 local terms energy: -188.547430 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -946.464808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.464808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.864808 (E_RNA) where: Base-Base interactions energy: -576.430 where: short stacking energy: -267.969 Base-Backbone interact. energy: -0.301 local terms energy: -285.133127 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -84.600 (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: 399 Temperature: 0.950000 Total energy: -919.087648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.087648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.487648 (E_RNA) where: Base-Base interactions energy: -552.371 where: short stacking energy: -254.738 Base-Backbone interact. energy: -1.087 local terms energy: -281.029791 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: -84.600 (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: 399 Temperature: 1.000000 Total energy: -872.575708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.575708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.975708 (E_RNA) where: Base-Base interactions energy: -506.642 where: short stacking energy: -248.024 Base-Backbone interact. energy: -0.048 local terms energy: -281.285660 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: -84.600 (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: 399 Temperature: 1.050000 Total energy: -869.650144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.650144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.050144 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -245.530 Base-Backbone interact. energy: 0.089 local terms energy: -271.693054 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: -84.600 (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: -822.137029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.137029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.537029 (E_RNA) where: Base-Base interactions energy: -485.207 where: short stacking energy: -230.403 Base-Backbone interact. energy: -0.770 local terms energy: -251.559863 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: -84.600 (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: 399 Temperature: 1.150000 Total energy: -770.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.470890 (E_RNA) where: Base-Base interactions energy: -459.973 where: short stacking energy: -208.305 Base-Backbone interact. energy: -0.373 local terms energy: -225.124133 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: -84.600 (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: 399 Temperature: 1.200000 Total energy: -710.204552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.204552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.204552 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -192.980 Base-Backbone interact. energy: -0.302 local terms energy: -224.837045 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -608.114295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314295 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -150.053 Base-Backbone interact. energy: -2.310 local terms energy: -204.886923 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -617.361123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.361123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561123 (E_RNA) where: Base-Base interactions energy: -349.942 where: short stacking energy: -159.778 Base-Backbone interact. energy: -1.645 local terms energy: -182.974660 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: -82.800 (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: 399 Temperature: 1.350000 Total energy: -560.047127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647127 (E_RNA) where: Base-Base interactions energy: -293.791 where: short stacking energy: -124.326 Base-Backbone interact. energy: -1.715 local terms energy: -178.141794 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -989.008041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.008041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.608041 (E_RNA) where: Base-Base interactions energy: -601.930 where: short stacking energy: -274.233 Base-Backbone interact. energy: -2.455 local terms energy: -298.222719 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: -86.400 (S_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: 400 Temperature: 0.950000 Total energy: -958.850647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.850647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.450647 (E_RNA) where: Base-Base interactions energy: -590.253 where: short stacking energy: -268.242 Base-Backbone interact. energy: -0.528 local terms energy: -281.670325 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -893.053072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.053072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.653072 (E_RNA) where: Base-Base interactions energy: -537.761 where: short stacking energy: -236.540 Base-Backbone interact. energy: -1.397 local terms energy: -267.495584 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -72.012 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -851.348899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.348899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.748899 (E_RNA) where: Base-Base interactions energy: -511.453 where: short stacking energy: -243.986 Base-Backbone interact. energy: -2.413 local terms energy: -252.882426 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: -84.600 (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: -841.613550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.613550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.813550 (E_RNA) where: Base-Base interactions energy: -516.636 where: short stacking energy: -226.371 Base-Backbone interact. energy: -0.569 local terms energy: -241.608619 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: -82.800 (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: 400 Temperature: 1.150000 Total energy: -781.339162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.339162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.739162 (E_RNA) where: Base-Base interactions energy: -450.804 where: short stacking energy: -218.384 Base-Backbone interact. energy: -1.033 local terms energy: -244.902929 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: -84.600 (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: 400 Temperature: 1.200000 Total energy: -653.165602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.165602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765602 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -165.011 Base-Backbone interact. energy: 1.789 local terms energy: -205.107174 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -630.103999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703999 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -158.326 Base-Backbone interact. energy: -2.707 local terms energy: -211.768182 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -653.006465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606465 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.858 local terms energy: -194.409595 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -86.400 (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: 400 Temperature: 1.350000 Total energy: -559.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.019682 (E_RNA) where: Base-Base interactions energy: -275.908 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.241 local terms energy: -201.870341 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -945.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.266554 (E_RNA) where: Base-Base interactions energy: -572.920 where: short stacking energy: -269.349 Base-Backbone interact. energy: -0.515 local terms energy: -285.831361 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: -86.400 (S_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: 401 Temperature: 0.950000 Total energy: -963.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.495039 (E_RNA) where: Base-Base interactions energy: -596.148 where: short stacking energy: -277.777 Base-Backbone interact. energy: -0.956 local terms energy: -280.390975 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -910.104509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.104509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.704509 (E_RNA) where: Base-Base interactions energy: -537.251 where: short stacking energy: -251.071 Base-Backbone interact. energy: -0.114 local terms energy: -286.339590 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: -86.400 (S_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: 401 Temperature: 1.050000 Total energy: -848.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.044824 (E_RNA) where: Base-Base interactions energy: -513.224 where: short stacking energy: -227.295 Base-Backbone interact. energy: -1.014 local terms energy: -247.807111 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -823.403952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.403952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.803952 (E_RNA) where: Base-Base interactions energy: -475.790 where: short stacking energy: -236.487 Base-Backbone interact. energy: 3.213 local terms energy: -266.226730 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: -84.600 (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: 401 Temperature: 1.150000 Total energy: -784.144278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.144278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.544278 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -201.589 Base-Backbone interact. energy: -0.757 local terms energy: -243.463774 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: -84.600 (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: 401 Temperature: 1.200000 Total energy: -694.483666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.483666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883666 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -171.471 Base-Backbone interact. energy: 2.184 local terms energy: -243.519617 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -654.626208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.626208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226208 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.558 local terms energy: -194.579568 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -591.695750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.295750 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -133.857 Base-Backbone interact. energy: -1.331 local terms energy: -193.456663 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: -86.400 (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: 401 Temperature: 1.350000 Total energy: -575.860692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260692 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -136.035 Base-Backbone interact. energy: -2.314 local terms energy: -175.914451 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -970.459542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.459542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.059542 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.639 local terms energy: -301.624090 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -933.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.525196 (E_RNA) where: Base-Base interactions energy: -561.375 where: short stacking energy: -253.184 Base-Backbone interact. energy: -3.161 local terms energy: -282.989192 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: -86.400 (S_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: 402 Temperature: 1.000000 Total energy: -907.404915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.404915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.604915 (E_RNA) where: Base-Base interactions energy: -558.171 where: short stacking energy: -249.647 Base-Backbone interact. energy: -0.923 local terms energy: -265.510892 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: -82.800 (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: 402 Temperature: 1.050000 Total energy: -902.313830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.313830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.713830 (E_RNA) where: Base-Base interactions energy: -542.632 where: short stacking energy: -265.334 Base-Backbone interact. energy: 0.148 local terms energy: -275.229788 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: -84.600 (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: 402 Temperature: 1.100000 Total energy: -822.701858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.701858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.301858 (E_RNA) where: Base-Base interactions energy: -483.223 where: short stacking energy: -225.048 Base-Backbone interact. energy: -0.172 local terms energy: -252.906440 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -798.283021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.283021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.883021 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -201.336 Base-Backbone interact. energy: 0.784 local terms energy: -232.561989 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -699.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724575 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -172.936 Base-Backbone interact. energy: -1.157 local terms energy: -216.003079 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: -82.800 (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: 402 Temperature: 1.250000 Total energy: -625.900296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.900296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300296 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.535 local terms energy: -201.574356 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: -84.600 (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: 402 Temperature: 1.300000 Total energy: -580.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.061803 (E_RNA) where: Base-Base interactions energy: -309.447 where: short stacking energy: -151.015 Base-Backbone interact. energy: 0.300 local terms energy: -189.915643 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: -81.000 (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: 402 Temperature: 1.350000 Total energy: -573.142359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742359 (E_RNA) where: Base-Base interactions energy: -320.642 where: short stacking energy: -119.358 Base-Backbone interact. energy: 1.185 local terms energy: -167.285238 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -974.086644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.086644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.486644 (E_RNA) where: Base-Base interactions energy: -600.580 where: short stacking energy: -274.889 Base-Backbone interact. energy: -0.812 local terms energy: -288.094517 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: -84.600 (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: 403 Temperature: 0.950000 Total energy: -932.809680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.809680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.409680 (E_RNA) where: Base-Base interactions energy: -570.297 where: short stacking energy: -271.893 Base-Backbone interact. energy: -0.628 local terms energy: -275.484594 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -922.797343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.797343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.397343 (E_RNA) where: Base-Base interactions energy: -567.630 where: short stacking energy: -245.043 Base-Backbone interact. energy: -0.471 local terms energy: -268.296166 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: -86.400 (S_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: 403 Temperature: 1.050000 Total energy: -881.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.980294 (E_RNA) where: Base-Base interactions energy: -533.403 where: short stacking energy: -243.287 Base-Backbone interact. energy: -0.709 local terms energy: -260.868834 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: -86.400 (S_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: 403 Temperature: 1.100000 Total energy: -801.433351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.433351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.833351 (E_RNA) where: Base-Base interactions energy: -462.391 where: short stacking energy: -206.337 Base-Backbone interact. energy: 0.624 local terms energy: -255.066016 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -84.600 (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: 403 Temperature: 1.150000 Total energy: -772.453807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.453807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.053807 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -208.145 Base-Backbone interact. energy: -0.373 local terms energy: -245.220048 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -707.452365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652365 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.640 local terms energy: -225.935480 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -82.800 (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: 403 Temperature: 1.250000 Total energy: -599.555472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355472 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -150.073 Base-Backbone interact. energy: 2.891 local terms energy: -184.315138 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: -79.200 (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: 403 Temperature: 1.300000 Total energy: -589.498348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098348 (E_RNA) where: Base-Base interactions energy: -330.263 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.733 local terms energy: -172.102298 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: -86.400 (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: -546.449906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.849906 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -125.736 Base-Backbone interact. energy: -1.757 local terms energy: -156.012085 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -960.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.145727 (E_RNA) where: Base-Base interactions energy: -584.071 where: short stacking energy: -284.142 Base-Backbone interact. energy: -1.034 local terms energy: -291.041315 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -87.782 Dist. restrs. and SS energy: -84.600 (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: 404 Temperature: 0.950000 Total energy: -948.240770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.240770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.840770 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -276.185 Base-Backbone interact. energy: -0.657 local terms energy: -297.108711 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -909.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.884772 (E_RNA) where: Base-Base interactions energy: -566.556 where: short stacking energy: -261.539 Base-Backbone interact. energy: -1.320 local terms energy: -255.009118 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -86.400 (S_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: 404 Temperature: 1.050000 Total energy: -893.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.510800 (E_RNA) where: Base-Base interactions energy: -537.196 where: short stacking energy: -233.320 Base-Backbone interact. energy: -0.101 local terms energy: -271.213976 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -84.600 (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: 404 Temperature: 1.100000 Total energy: -816.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.257173 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -238.429 Base-Backbone interact. energy: -0.403 local terms energy: -253.889002 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: -84.600 (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: 404 Temperature: 1.150000 Total energy: -738.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.835597 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -189.058 Base-Backbone interact. energy: -1.242 local terms energy: -226.229146 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -727.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.552935 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -213.345 Base-Backbone interact. energy: -0.852 local terms energy: -196.924907 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -84.600 (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: 404 Temperature: 1.250000 Total energy: -618.392282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.392282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792282 (E_RNA) where: Base-Base interactions energy: -326.700 where: short stacking energy: -156.510 Base-Backbone interact. energy: -1.229 local terms energy: -205.862717 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -84.600 (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: -581.575267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175267 (E_RNA) where: Base-Base interactions energy: -307.082 where: short stacking energy: -132.849 Base-Backbone interact. energy: -1.372 local terms energy: -186.721077 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: -86.400 (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: 404 Temperature: 1.350000 Total energy: -576.642348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242348 (E_RNA) where: Base-Base interactions energy: -295.961 where: short stacking energy: -130.614 Base-Backbone interact. energy: 2.084 local terms energy: -196.364710 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: -86.400 (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: 405 Temperature: 0.900000 Total energy: -971.197560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.197560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.797560 (E_RNA) where: Base-Base interactions energy: -571.813 where: short stacking energy: -282.883 Base-Backbone interact. energy: -1.654 local terms energy: -311.329702 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -942.797518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.797518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.397518 (E_RNA) where: Base-Base interactions energy: -577.812 where: short stacking energy: -277.896 Base-Backbone interact. energy: -1.116 local terms energy: -277.469158 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: -86.400 (S_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: 405 Temperature: 1.000000 Total energy: -912.390544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.990544 (E_RNA) where: Base-Base interactions energy: -564.354 where: short stacking energy: -270.620 Base-Backbone interact. energy: -0.419 local terms energy: -261.217686 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: -86.400 (S_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: 405 Temperature: 1.050000 Total energy: -904.530361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.530361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.130361 (E_RNA) where: Base-Base interactions energy: -550.707 where: short stacking energy: -240.672 Base-Backbone interact. energy: -0.984 local terms energy: -266.439273 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: -86.400 (S_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: 405 Temperature: 1.100000 Total energy: -809.627827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.027827 (E_RNA) where: Base-Base interactions energy: -473.421 where: short stacking energy: -209.720 Base-Backbone interact. energy: -0.442 local terms energy: -251.165193 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: -84.600 (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: 405 Temperature: 1.150000 Total energy: -783.252334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.252334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.652334 (E_RNA) where: Base-Base interactions energy: -470.076 where: short stacking energy: -206.151 Base-Backbone interact. energy: 1.511 local terms energy: -230.087254 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -733.819893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.819893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.419893 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.541 local terms energy: -224.703768 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -648.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951044 (E_RNA) where: Base-Base interactions energy: -353.660 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.610 local terms energy: -209.681625 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -84.600 (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: 405 Temperature: 1.300000 Total energy: -591.867563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067563 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -145.069 Base-Backbone interact. energy: -1.415 local terms energy: -189.169476 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: -82.800 (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: 405 Temperature: 1.350000 Total energy: -590.208094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.808094 (E_RNA) where: Base-Base interactions energy: -317.670 where: short stacking energy: -149.484 Base-Backbone interact. energy: 0.214 local terms energy: -186.352199 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: -86.400 (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: 406 Temperature: 0.900000 Total energy: -952.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.327292 (E_RNA) where: Base-Base interactions energy: -567.796 where: short stacking energy: -285.783 Base-Backbone interact. energy: 0.183 local terms energy: -300.714217 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -951.644868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.644868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.244868 (E_RNA) where: Base-Base interactions energy: -584.270 where: short stacking energy: -277.771 Base-Backbone interact. energy: 0.503 local terms energy: -281.477358 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -895.986516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.986516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.386516 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -242.851 Base-Backbone interact. energy: -1.332 local terms energy: -264.098667 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: -84.600 (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: 406 Temperature: 1.050000 Total energy: -880.874059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.874059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.074059 (E_RNA) where: Base-Base interactions energy: -524.560 where: short stacking energy: -244.950 Base-Backbone interact. energy: -0.746 local terms energy: -272.767816 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: -82.800 (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: 406 Temperature: 1.100000 Total energy: -826.709962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.109962 (E_RNA) where: Base-Base interactions energy: -480.431 where: short stacking energy: -240.113 Base-Backbone interact. energy: -0.214 local terms energy: -261.464064 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: -84.600 (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: 406 Temperature: 1.150000 Total energy: -777.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.215249 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -203.086 Base-Backbone interact. energy: -0.321 local terms energy: -253.466096 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -756.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.728141 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.633 local terms energy: -237.461770 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: -86.400 (S_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: 406 Temperature: 1.250000 Total energy: -614.941737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.941737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.141737 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.179 local terms energy: -198.329551 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: -82.800 (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: 406 Temperature: 1.300000 Total energy: -617.081293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.081293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.681293 (E_RNA) where: Base-Base interactions energy: -330.212 where: short stacking energy: -152.396 Base-Backbone interact. energy: 0.916 local terms energy: -201.385845 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: -86.400 (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: 406 Temperature: 1.350000 Total energy: -579.916991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916991 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -150.861 Base-Backbone interact. energy: 0.926 local terms energy: -174.526533 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: -81.000 (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: 407 Temperature: 0.900000 Total energy: -922.643881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.643881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.243881 (E_RNA) where: Base-Base interactions energy: -547.030 where: short stacking energy: -250.372 Base-Backbone interact. energy: -1.334 local terms energy: -287.879428 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -948.556728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.556728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.956728 (E_RNA) where: Base-Base interactions energy: -579.541 where: short stacking energy: -272.292 Base-Backbone interact. energy: -2.461 local terms energy: -281.955217 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: -84.600 (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: 407 Temperature: 1.000000 Total energy: -908.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.509949 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -259.023 Base-Backbone interact. energy: 1.655 local terms energy: -256.738207 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -888.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.763240 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -254.516 Base-Backbone interact. energy: -2.013 local terms energy: -260.844159 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: -86.400 (S_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: 407 Temperature: 1.100000 Total energy: -806.129379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.129379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.729379 (E_RNA) where: Base-Base interactions energy: -455.832 where: short stacking energy: -223.643 Base-Backbone interact. energy: -0.368 local terms energy: -263.529696 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: -86.400 (S_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: 407 Temperature: 1.150000 Total energy: -772.074795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.074795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.474795 (E_RNA) where: Base-Base interactions energy: -450.550 where: short stacking energy: -216.988 Base-Backbone interact. energy: -2.764 local terms energy: -234.160171 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -735.663393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.663393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.263393 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -205.748 Base-Backbone interact. energy: 0.595 local terms energy: -219.410945 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -624.277637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.277637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677637 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -157.524 Base-Backbone interact. energy: 0.036 local terms energy: -193.707695 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: -84.600 (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: 407 Temperature: 1.300000 Total energy: -598.504048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704048 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.421 local terms energy: -206.529228 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: -82.800 (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: 407 Temperature: 1.350000 Total energy: -566.974574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.174574 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.042 local terms energy: -189.297384 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -976.197070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.197070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.597070 (E_RNA) where: Base-Base interactions energy: -608.099 where: short stacking energy: -276.201 Base-Backbone interact. energy: -0.704 local terms energy: -282.793307 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: -84.600 (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: 408 Temperature: 0.950000 Total energy: -926.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.614885 (E_RNA) where: Base-Base interactions energy: -550.194 where: short stacking energy: -255.375 Base-Backbone interact. energy: -2.152 local terms energy: -287.269086 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -86.400 (S_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: 408 Temperature: 1.000000 Total energy: -902.764912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.764912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.164912 (E_RNA) where: Base-Base interactions energy: -543.833 where: short stacking energy: -261.659 Base-Backbone interact. energy: -0.538 local terms energy: -273.794128 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -79.788 Dist. restrs. and SS energy: -84.600 (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: 408 Temperature: 1.050000 Total energy: -882.654645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.654645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.254645 (E_RNA) where: Base-Base interactions energy: -549.214 where: short stacking energy: -254.954 Base-Backbone interact. energy: 2.291 local terms energy: -249.331189 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -810.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.882786 (E_RNA) where: Base-Base interactions energy: -486.155 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.869 local terms energy: -236.859515 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: -86.400 (S_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: 408 Temperature: 1.150000 Total energy: -738.374977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.374977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.974977 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -189.131 Base-Backbone interact. energy: 0.863 local terms energy: -238.478862 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -745.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.275580 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -192.685 Base-Backbone interact. energy: -1.334 local terms energy: -222.868256 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: -82.800 (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: 408 Temperature: 1.250000 Total energy: -612.448934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.448934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048934 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.314 local terms energy: -195.836355 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -584.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908399 (E_RNA) where: Base-Base interactions energy: -308.036 where: short stacking energy: -131.883 Base-Backbone interact. energy: 1.325 local terms energy: -195.197571 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: -82.800 (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: 408 Temperature: 1.350000 Total energy: -590.376829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976829 (E_RNA) where: Base-Base interactions energy: -315.255 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.744 local terms energy: -187.977425 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -984.821683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.821683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.421683 (E_RNA) where: Base-Base interactions energy: -613.470 where: short stacking energy: -266.425 Base-Backbone interact. energy: 0.015 local terms energy: -284.966592 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -64.923 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -921.844845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.844845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.244845 (E_RNA) where: Base-Base interactions energy: -548.933 where: short stacking energy: -240.212 Base-Backbone interact. energy: -1.746 local terms energy: -286.566000 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: -84.600 (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: 409 Temperature: 1.000000 Total energy: -914.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.010972 (E_RNA) where: Base-Base interactions energy: -550.498 where: short stacking energy: -237.226 Base-Backbone interact. energy: -1.255 local terms energy: -276.258339 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: -86.400 (S_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: 409 Temperature: 1.050000 Total energy: -868.415353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.015353 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -245.246 Base-Backbone interact. energy: -1.515 local terms energy: -256.795178 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -86.400 (S_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: 409 Temperature: 1.100000 Total energy: -795.725430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.725430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.125430 (E_RNA) where: Base-Base interactions energy: -463.323 where: short stacking energy: -209.189 Base-Backbone interact. energy: 2.241 local terms energy: -250.043430 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -744.387095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.387095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.987095 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -208.623 Base-Backbone interact. energy: -0.579 local terms energy: -229.139880 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -705.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.044525 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -175.366 Base-Backbone interact. energy: 4.101 local terms energy: -230.063048 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: -84.600 (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: 409 Temperature: 1.250000 Total energy: -609.277690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877690 (E_RNA) where: Base-Base interactions energy: -308.512 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.539 local terms energy: -213.826762 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -571.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.976246 (E_RNA) where: Base-Base interactions energy: -276.843 where: short stacking energy: -125.884 Base-Backbone interact. energy: 0.281 local terms energy: -210.414444 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: -84.600 (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: 409 Temperature: 1.350000 Total energy: -581.710574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910574 (E_RNA) where: Base-Base interactions energy: -313.664 where: short stacking energy: -152.693 Base-Backbone interact. energy: 0.496 local terms energy: -185.741678 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -943.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.202332 (E_RNA) where: Base-Base interactions energy: -575.160 where: short stacking energy: -273.834 Base-Backbone interact. energy: 0.720 local terms energy: -282.761812 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: -86.400 (S_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: 410 Temperature: 0.950000 Total energy: -946.796669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.396669 (E_RNA) where: Base-Base interactions energy: -595.339 where: short stacking energy: -251.487 Base-Backbone interact. energy: 0.602 local terms energy: -265.659746 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -70.481 Dist. restrs. and SS energy: -86.400 (S_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: 410 Temperature: 1.000000 Total energy: -904.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.179093 (E_RNA) where: Base-Base interactions energy: -544.737 where: short stacking energy: -250.208 Base-Backbone interact. energy: 0.059 local terms energy: -273.501167 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: -86.400 (S_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: 410 Temperature: 1.050000 Total energy: -885.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.769197 (E_RNA) where: Base-Base interactions energy: -536.190 where: short stacking energy: -254.289 Base-Backbone interact. energy: -1.075 local terms energy: -265.504685 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: -82.800 (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: 410 Temperature: 1.100000 Total energy: -806.375228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.375228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.975228 (E_RNA) where: Base-Base interactions energy: -468.242 where: short stacking energy: -237.406 Base-Backbone interact. energy: -0.995 local terms energy: -250.737969 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -773.174682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.174682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.774682 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -210.986 Base-Backbone interact. energy: -0.725 local terms energy: -238.905354 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: -86.400 (S_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: -680.794853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.794853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194853 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -183.308 Base-Backbone interact. energy: 2.273 local terms energy: -229.710859 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: -84.600 (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: 410 Temperature: 1.250000 Total energy: -612.739750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339750 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.910 local terms energy: -198.517455 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: -86.400 (S_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: 410 Temperature: 1.300000 Total energy: -616.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992722 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.295 local terms energy: -206.907134 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: -84.600 (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: 410 Temperature: 1.350000 Total energy: -552.750982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950982 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -132.480 Base-Backbone interact. energy: 0.043 local terms energy: -174.027529 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -962.006712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.006712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.406712 (E_RNA) where: Base-Base interactions energy: -587.706 where: short stacking energy: -256.547 Base-Backbone interact. energy: -0.165 local terms energy: -289.534791 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -949.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.083944 (E_RNA) where: Base-Base interactions energy: -568.553 where: short stacking energy: -252.493 Base-Backbone interact. energy: -1.781 local terms energy: -292.749698 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: -86.400 (S_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: 411 Temperature: 1.000000 Total energy: -894.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.944993 (E_RNA) where: Base-Base interactions energy: -534.628 where: short stacking energy: -243.316 Base-Backbone interact. energy: 1.093 local terms energy: -278.410040 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: -82.800 (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: 411 Temperature: 1.050000 Total energy: -865.409740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.409740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.009740 (E_RNA) where: Base-Base interactions energy: -528.984 where: short stacking energy: -240.507 Base-Backbone interact. energy: -0.090 local terms energy: -249.935686 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -805.037076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.037076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.437076 (E_RNA) where: Base-Base interactions energy: -463.615 where: short stacking energy: -210.013 Base-Backbone interact. energy: -1.115 local terms energy: -255.707405 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -769.568514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.568514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.168514 (E_RNA) where: Base-Base interactions energy: -452.346 where: short stacking energy: -212.228 Base-Backbone interact. energy: -0.927 local terms energy: -229.895290 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -629.366431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.366431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966431 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.769 local terms energy: -184.200260 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: -86.400 (S_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: -620.724206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.724206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924206 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -154.741 Base-Backbone interact. energy: 4.895 local terms energy: -200.310407 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: -82.800 (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: 411 Temperature: 1.300000 Total energy: -601.652987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.052987 (E_RNA) where: Base-Base interactions energy: -338.295 where: short stacking energy: -132.223 Base-Backbone interact. energy: 3.074 local terms energy: -181.832028 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: -84.600 (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: 411 Temperature: 1.350000 Total energy: -585.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729578 (E_RNA) where: Base-Base interactions energy: -317.129 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.547 local terms energy: -181.053135 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -984.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.992107 (E_RNA) where: Base-Base interactions energy: -607.978 where: short stacking energy: -279.151 Base-Backbone interact. energy: -1.784 local terms energy: -288.230409 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -912.908081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.908081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.508081 (E_RNA) where: Base-Base interactions energy: -549.764 where: short stacking energy: -253.746 Base-Backbone interact. energy: -2.178 local terms energy: -274.566720 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -894.473773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.473773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.073773 (E_RNA) where: Base-Base interactions energy: -535.483 where: short stacking energy: -251.989 Base-Backbone interact. energy: -2.477 local terms energy: -270.113681 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -891.368731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.368731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.568731 (E_RNA) where: Base-Base interactions energy: -553.593 where: short stacking energy: -257.513 Base-Backbone interact. energy: 0.681 local terms energy: -255.656661 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -82.800 (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: 412 Temperature: 1.100000 Total energy: -804.140035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.140035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.740035 (E_RNA) where: Base-Base interactions energy: -469.882 where: short stacking energy: -224.253 Base-Backbone interact. energy: 0.680 local terms energy: -248.537965 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -743.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.176630 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -196.323 Base-Backbone interact. energy: -0.652 local terms energy: -221.646829 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -86.400 (S_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: -648.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589009 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -167.195 Base-Backbone interact. energy: 1.654 local terms energy: -203.086760 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -647.476247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.476247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876247 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -139.968 Base-Backbone interact. energy: -3.198 local terms energy: -193.936121 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: -84.600 (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: 412 Temperature: 1.300000 Total energy: -594.562299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362299 (E_RNA) where: Base-Base interactions energy: -314.824 where: short stacking energy: -153.598 Base-Backbone interact. energy: -1.107 local terms energy: -199.430790 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -595.330765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530765 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.665 local terms energy: -182.980317 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -971.967104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.367104 (E_RNA) where: Base-Base interactions energy: -586.051 where: short stacking energy: -273.369 Base-Backbone interact. energy: -0.168 local terms energy: -301.148059 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -84.600 (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: -943.015534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.015534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.615534 (E_RNA) where: Base-Base interactions energy: -576.737 where: short stacking energy: -278.836 Base-Backbone interact. energy: -2.284 local terms energy: -277.594705 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: -86.400 (S_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: 413 Temperature: 1.000000 Total energy: -875.668935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.668935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.268935 (E_RNA) where: Base-Base interactions energy: -519.957 where: short stacking energy: -269.353 Base-Backbone interact. energy: -1.051 local terms energy: -268.260117 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -905.422334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.422334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.822334 (E_RNA) where: Base-Base interactions energy: -544.793 where: short stacking energy: -243.890 Base-Backbone interact. energy: -0.768 local terms energy: -275.262222 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: -84.600 (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: 413 Temperature: 1.100000 Total energy: -807.424886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.424886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.624886 (E_RNA) where: Base-Base interactions energy: -474.242 where: short stacking energy: -216.548 Base-Backbone interact. energy: -0.395 local terms energy: -249.987809 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -757.595396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.595396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.195396 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -207.665 Base-Backbone interact. energy: -0.703 local terms energy: -226.525426 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: -86.400 (S_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: -644.740188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.740188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140188 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.339 local terms energy: -222.743898 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -84.600 (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: 413 Temperature: 1.250000 Total energy: -623.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637538 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -161.647 Base-Backbone interact. energy: 0.203 local terms energy: -210.622182 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: -84.600 (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: 413 Temperature: 1.300000 Total energy: -575.420468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820468 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.731 local terms energy: -182.476513 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: -84.600 (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: 413 Temperature: 1.350000 Total energy: -585.642507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042507 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -162.907 Base-Backbone interact. energy: 1.083 local terms energy: -166.717867 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: -84.600 (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: 414 Temperature: 0.900000 Total energy: -955.234026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.234026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.834026 (E_RNA) where: Base-Base interactions energy: -573.740 where: short stacking energy: -263.797 Base-Backbone interact. energy: -0.019 local terms energy: -295.074767 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: -86.400 (S_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: 414 Temperature: 0.950000 Total energy: -952.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.564835 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -275.367 Base-Backbone interact. energy: 1.336 local terms energy: -281.294923 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -916.921769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.921769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.521769 (E_RNA) where: Base-Base interactions energy: -554.180 where: short stacking energy: -249.639 Base-Backbone interact. energy: -0.343 local terms energy: -275.998332 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -864.612510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.612510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.012510 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -252.303 Base-Backbone interact. energy: -0.240 local terms energy: -245.192660 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: -84.600 (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: 414 Temperature: 1.100000 Total energy: -831.428582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.828582 (E_RNA) where: Base-Base interactions energy: -495.909 where: short stacking energy: -215.952 Base-Backbone interact. energy: -1.102 local terms energy: -249.817458 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -776.361661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.361661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.961661 (E_RNA) where: Base-Base interactions energy: -456.344 where: short stacking energy: -216.940 Base-Backbone interact. energy: -0.436 local terms energy: -233.181904 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -86.400 (S_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: -635.404951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.404951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004951 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.830 local terms energy: -219.663446 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -589.445641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645641 (E_RNA) where: Base-Base interactions energy: -307.554 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.308 local terms energy: -198.783500 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: -82.800 (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: 414 Temperature: 1.300000 Total energy: -572.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435744 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -132.557 Base-Backbone interact. energy: 0.801 local terms energy: -189.586829 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -570.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303612 (E_RNA) where: Base-Base interactions energy: -311.846 where: short stacking energy: -146.118 Base-Backbone interact. energy: 0.960 local terms energy: -173.417649 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: -86.400 (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: 415 Temperature: 0.900000 Total energy: -965.082127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.082127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.682127 (E_RNA) where: Base-Base interactions energy: -574.874 where: short stacking energy: -283.505 Base-Backbone interact. energy: -0.410 local terms energy: -303.397982 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: -86.400 (S_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: 415 Temperature: 0.950000 Total energy: -933.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.883100 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -251.547 Base-Backbone interact. energy: -1.457 local terms energy: -291.213351 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: -86.400 (S_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: 415 Temperature: 1.000000 Total energy: -935.522181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.522181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.922181 (E_RNA) where: Base-Base interactions energy: -577.826 where: short stacking energy: -266.522 Base-Backbone interact. energy: -0.343 local terms energy: -272.753247 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: -84.600 (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: 415 Temperature: 1.050000 Total energy: -873.159905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.159905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.759905 (E_RNA) where: Base-Base interactions energy: -530.560 where: short stacking energy: -244.831 Base-Backbone interact. energy: 2.886 local terms energy: -259.086384 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: -86.400 (S_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: 415 Temperature: 1.100000 Total energy: -835.935640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.935640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.135640 (E_RNA) where: Base-Base interactions energy: -511.685 where: short stacking energy: -228.883 Base-Backbone interact. energy: -0.942 local terms energy: -240.508364 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -787.545666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.545666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.145666 (E_RNA) where: Base-Base interactions energy: -451.841 where: short stacking energy: -198.451 Base-Backbone interact. energy: -0.417 local terms energy: -248.887343 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: -86.400 (S_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: -612.996826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.396826 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.656 local terms energy: -182.014746 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: -84.600 (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: 415 Temperature: 1.250000 Total energy: -591.918149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518149 (E_RNA) where: Base-Base interactions energy: -328.476 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.880 local terms energy: -176.161324 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: -86.400 (S_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: 415 Temperature: 1.300000 Total energy: -593.310562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310562 (E_RNA) where: Base-Base interactions energy: -312.149 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.726 local terms energy: -199.435620 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: -81.000 (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: 415 Temperature: 1.350000 Total energy: -565.174098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374098 (E_RNA) where: Base-Base interactions energy: -322.922 where: short stacking energy: -133.394 Base-Backbone interact. energy: 3.393 local terms energy: -162.844944 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: -82.800 (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: 416 Temperature: 0.900000 Total energy: -974.583313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.583313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.983313 (E_RNA) where: Base-Base interactions energy: -586.922 where: short stacking energy: -265.961 Base-Backbone interact. energy: -0.593 local terms energy: -302.468406 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -934.065023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.665023 (E_RNA) where: Base-Base interactions energy: -565.111 where: short stacking energy: -250.356 Base-Backbone interact. energy: -0.516 local terms energy: -282.037144 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: -86.400 (S_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: 416 Temperature: 1.000000 Total energy: -906.632468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.632468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.032468 (E_RNA) where: Base-Base interactions energy: -565.164 where: short stacking energy: -238.879 Base-Backbone interact. energy: -0.695 local terms energy: -256.173084 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -84.600 (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: 416 Temperature: 1.050000 Total energy: -859.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.690637 (E_RNA) where: Base-Base interactions energy: -521.282 where: short stacking energy: -238.721 Base-Backbone interact. energy: 0.543 local terms energy: -253.951333 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: -84.600 (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: 416 Temperature: 1.100000 Total energy: -853.253463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.253463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.853463 (E_RNA) where: Base-Base interactions energy: -520.292 where: short stacking energy: -216.809 Base-Backbone interact. energy: -1.495 local terms energy: -245.066344 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -756.505491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.505491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.105491 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -193.665 Base-Backbone interact. energy: -0.305 local terms energy: -228.679003 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: -86.400 (S_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: -616.507859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507859 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -168.692 Base-Backbone interact. energy: -1.531 local terms energy: -186.113446 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: -81.000 (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: 416 Temperature: 1.250000 Total energy: -607.947450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.347450 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -154.212 Base-Backbone interact. energy: -1.395 local terms energy: -192.149597 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: -84.600 (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: 416 Temperature: 1.300000 Total energy: -576.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715382 (E_RNA) where: Base-Base interactions energy: -310.174 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.997 local terms energy: -180.544764 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: -84.600 (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: 416 Temperature: 1.350000 Total energy: -547.797942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.197942 (E_RNA) where: Base-Base interactions energy: -281.472 where: short stacking energy: -122.531 Base-Backbone interact. energy: -1.708 local terms energy: -180.018119 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: -84.600 (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: 417 Temperature: 0.900000 Total energy: -958.535528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.535528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.935528 (E_RNA) where: Base-Base interactions energy: -574.856 where: short stacking energy: -292.070 Base-Backbone interact. energy: -0.898 local terms energy: -298.181747 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -81.315 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -938.386875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.386875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.986875 (E_RNA) where: Base-Base interactions energy: -575.213 where: short stacking energy: -269.806 Base-Backbone interact. energy: -0.343 local terms energy: -276.430781 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -912.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.886343 (E_RNA) where: Base-Base interactions energy: -542.459 where: short stacking energy: -254.442 Base-Backbone interact. energy: -0.921 local terms energy: -284.506190 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: -84.600 (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: 417 Temperature: 1.050000 Total energy: -860.613949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.613949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.213949 (E_RNA) where: Base-Base interactions energy: -526.638 where: short stacking energy: -247.741 Base-Backbone interact. energy: -0.065 local terms energy: -247.510547 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -834.048201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.048201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448201 (E_RNA) where: Base-Base interactions energy: -512.933 where: short stacking energy: -228.414 Base-Backbone interact. energy: -0.814 local terms energy: -235.701607 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -728.857905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.857905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257905 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -191.018 Base-Backbone interact. energy: 0.024 local terms energy: -223.051948 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: -84.600 (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: 417 Temperature: 1.200000 Total energy: -663.342503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.342503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742503 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -179.650 Base-Backbone interact. energy: -0.775 local terms energy: -200.867453 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: -84.600 (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: 417 Temperature: 1.250000 Total energy: -589.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.756709 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.767 local terms energy: -202.351374 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -611.278486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678486 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -172.021 Base-Backbone interact. energy: 0.094 local terms energy: -163.038574 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: -84.600 (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: 417 Temperature: 1.350000 Total energy: -572.533469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933469 (E_RNA) where: Base-Base interactions energy: -319.253 where: short stacking energy: -150.293 Base-Backbone interact. energy: 1.681 local terms energy: -170.361629 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: -84.600 (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: 418 Temperature: 0.900000 Total energy: -974.980934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.980934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.580934 (E_RNA) where: Base-Base interactions energy: -585.397 where: short stacking energy: -271.875 Base-Backbone interact. energy: -1.632 local terms energy: -301.552836 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: -86.400 (S_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: 418 Temperature: 0.950000 Total energy: -931.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.201651 (E_RNA) where: Base-Base interactions energy: -560.785 where: short stacking energy: -271.410 Base-Backbone interact. energy: -0.102 local terms energy: -286.314686 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -84.600 (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: 418 Temperature: 1.000000 Total energy: -914.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.243617 (E_RNA) where: Base-Base interactions energy: -547.617 where: short stacking energy: -250.203 Base-Backbone interact. energy: 0.072 local terms energy: -280.698860 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: -86.400 (S_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: 418 Temperature: 1.050000 Total energy: -852.105161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.105161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.705161 (E_RNA) where: Base-Base interactions energy: -505.185 where: short stacking energy: -242.523 Base-Backbone interact. energy: -0.829 local terms energy: -259.691016 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -86.400 (S_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: 418 Temperature: 1.100000 Total energy: -799.778896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.778896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.178896 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -204.144 Base-Backbone interact. energy: 0.146 local terms energy: -253.977301 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -741.086261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.086261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486261 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -213.185 Base-Backbone interact. energy: -1.436 local terms energy: -226.688691 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: -84.600 (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: 418 Temperature: 1.200000 Total energy: -646.427932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.427932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027932 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -153.496 Base-Backbone interact. energy: -1.646 local terms energy: -217.230919 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -646.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039950 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -156.391 Base-Backbone interact. energy: 1.218 local terms energy: -224.982500 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -612.937258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.937258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537258 (E_RNA) where: Base-Base interactions energy: -325.801 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.331 local terms energy: -200.405244 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: -86.400 (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: 418 Temperature: 1.350000 Total energy: -564.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.332209 (E_RNA) where: Base-Base interactions energy: -308.583 where: short stacking energy: -143.205 Base-Backbone interact. energy: -3.486 local terms energy: -175.262941 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: -77.400 (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: 419 Temperature: 0.900000 Total energy: -941.529128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.529128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.729128 (E_RNA) where: Base-Base interactions energy: -577.862 where: short stacking energy: -271.940 Base-Backbone interact. energy: -0.107 local terms energy: -280.761094 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -942.475084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.475084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.875084 (E_RNA) where: Base-Base interactions energy: -569.854 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.660 local terms energy: -287.360791 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -942.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.459231 (E_RNA) where: Base-Base interactions energy: -573.732 where: short stacking energy: -260.356 Base-Backbone interact. energy: -0.599 local terms energy: -282.128423 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: -86.400 (S_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: 419 Temperature: 1.050000 Total energy: -858.061133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.061133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.661133 (E_RNA) where: Base-Base interactions energy: -515.063 where: short stacking energy: -230.230 Base-Backbone interact. energy: -0.293 local terms energy: -256.304895 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: -86.400 (S_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: 419 Temperature: 1.100000 Total energy: -769.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.543709 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -214.392 Base-Backbone interact. energy: 0.096 local terms energy: -220.234375 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -780.779645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.779645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.179645 (E_RNA) where: Base-Base interactions energy: -463.700 where: short stacking energy: -226.641 Base-Backbone interact. energy: 0.290 local terms energy: -232.770437 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: -84.600 (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: 419 Temperature: 1.200000 Total energy: -664.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695261 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -169.463 Base-Backbone interact. energy: -1.365 local terms energy: -217.159587 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: -82.800 (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: 419 Temperature: 1.250000 Total energy: -631.100472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.100472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300472 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -163.310 Base-Backbone interact. energy: 2.273 local terms energy: -198.061886 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: -82.800 (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: 419 Temperature: 1.300000 Total energy: -611.805747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.205747 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.126 local terms energy: -180.165882 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: -84.600 (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: 419 Temperature: 1.350000 Total energy: -565.202418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402418 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.261 local terms energy: -184.740145 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: -82.800 (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: 420 Temperature: 0.900000 Total energy: -962.888597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.888597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.488597 (E_RNA) where: Base-Base interactions energy: -581.956 where: short stacking energy: -268.997 Base-Backbone interact. energy: -1.195 local terms energy: -293.337282 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -80.968 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -932.992801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.992801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.592801 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -265.341 Base-Backbone interact. energy: -0.802 local terms energy: -285.038888 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -934.913443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.913443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.513443 (E_RNA) where: Base-Base interactions energy: -559.885 where: short stacking energy: -262.022 Base-Backbone interact. energy: -0.674 local terms energy: -287.954465 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -86.400 (S_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: 420 Temperature: 1.050000 Total energy: -871.547047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.547047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.147047 (E_RNA) where: Base-Base interactions energy: -508.494 where: short stacking energy: -245.063 Base-Backbone interact. energy: -0.642 local terms energy: -276.011142 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -799.725629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.725629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.325629 (E_RNA) where: Base-Base interactions energy: -466.005 where: short stacking energy: -207.996 Base-Backbone interact. energy: -1.384 local terms energy: -245.937220 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -740.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.300986 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -203.393 Base-Backbone interact. energy: 1.047 local terms energy: -227.054505 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: -84.600 (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: 420 Temperature: 1.200000 Total energy: -650.694569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.694569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094569 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -155.126 Base-Backbone interact. energy: 0.370 local terms energy: -203.082936 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: -84.600 (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: 420 Temperature: 1.250000 Total energy: -615.956831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.956831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556831 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -142.254 Base-Backbone interact. energy: 0.627 local terms energy: -200.124893 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: -86.400 (S_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: 420 Temperature: 1.300000 Total energy: -569.884190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284190 (E_RNA) where: Base-Base interactions energy: -298.874 where: short stacking energy: -128.310 Base-Backbone interact. energy: 0.705 local terms energy: -187.115134 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: -84.600 (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: 420 Temperature: 1.350000 Total energy: -550.927277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.527277 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -129.367 Base-Backbone interact. energy: -1.530 local terms energy: -159.060070 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: -86.400 (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: 421 Temperature: 0.900000 Total energy: -944.528679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.528679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.928679 (E_RNA) where: Base-Base interactions energy: -564.897 where: short stacking energy: -274.406 Base-Backbone interact. energy: -0.961 local terms energy: -294.070505 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -84.452 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -932.758582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.758582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.358582 (E_RNA) where: Base-Base interactions energy: -567.965 where: short stacking energy: -269.394 Base-Backbone interact. energy: -1.060 local terms energy: -277.334479 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -916.312437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.312437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.912437 (E_RNA) where: Base-Base interactions energy: -554.570 where: short stacking energy: -247.788 Base-Backbone interact. energy: -0.200 local terms energy: -275.142553 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -77.289 Dist. restrs. and SS energy: -86.400 (S_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: 421 Temperature: 1.050000 Total energy: -863.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.125487 (E_RNA) where: Base-Base interactions energy: -517.867 where: short stacking energy: -247.316 Base-Backbone interact. energy: -0.111 local terms energy: -261.147572 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: -84.600 (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: 421 Temperature: 1.100000 Total energy: -790.665042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.665042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.065042 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -208.807 Base-Backbone interact. energy: -2.625 local terms energy: -238.242768 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -777.856057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.856057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.256057 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -218.080 Base-Backbone interact. energy: -1.149 local terms energy: -251.439612 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: -84.600 (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: 421 Temperature: 1.200000 Total energy: -644.011045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.011045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411045 (E_RNA) where: Base-Base interactions energy: -359.361 where: short stacking energy: -170.132 Base-Backbone interact. energy: 2.208 local terms energy: -202.258769 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: -84.600 (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: -618.914271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514271 (E_RNA) where: Base-Base interactions energy: -335.304 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.528 local terms energy: -196.682858 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -571.993836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.593836 (E_RNA) where: Base-Base interactions energy: -287.457 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.774 local terms energy: -197.363577 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: -86.400 (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: 421 Temperature: 1.350000 Total energy: -575.404337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804337 (E_RNA) where: Base-Base interactions energy: -317.301 where: short stacking energy: -134.164 Base-Backbone interact. energy: 0.831 local terms energy: -174.333994 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: -84.600 (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: -954.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.908890 (E_RNA) where: Base-Base interactions energy: -575.758 where: short stacking energy: -276.759 Base-Backbone interact. energy: -0.281 local terms energy: -291.870115 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -953.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.043576 (E_RNA) where: Base-Base interactions energy: -588.916 where: short stacking energy: -257.103 Base-Backbone interact. energy: 1.411 local terms energy: -283.539177 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -898.950352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.950352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.550352 (E_RNA) where: Base-Base interactions energy: -548.054 where: short stacking energy: -260.460 Base-Backbone interact. energy: -1.108 local terms energy: -263.388515 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -901.473879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.473879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.873879 (E_RNA) where: Base-Base interactions energy: -543.510 where: short stacking energy: -262.270 Base-Backbone interact. energy: -0.546 local terms energy: -272.818023 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -781.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.029703 (E_RNA) where: Base-Base interactions energy: -458.298 where: short stacking energy: -212.158 Base-Backbone interact. energy: -1.293 local terms energy: -237.438793 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: -84.600 (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: 422 Temperature: 1.150000 Total energy: -765.405398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.805398 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -210.563 Base-Backbone interact. energy: -1.261 local terms energy: -231.756212 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: -84.600 (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: 422 Temperature: 1.200000 Total energy: -622.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362199 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -159.336 Base-Backbone interact. energy: 0.955 local terms energy: -208.904667 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -633.800164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.800164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000164 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -166.108 Base-Backbone interact. energy: 0.382 local terms energy: -200.458919 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: -82.800 (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: 422 Temperature: 1.300000 Total energy: -575.133424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.733424 (E_RNA) where: Base-Base interactions energy: -290.836 where: short stacking energy: -131.377 Base-Backbone interact. energy: 0.395 local terms energy: -198.292210 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: -86.400 (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: 422 Temperature: 1.350000 Total energy: -584.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.018130 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.356 local terms energy: -186.118202 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: -82.800 (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: 423 Temperature: 0.900000 Total energy: -973.721230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.721230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.321230 (E_RNA) where: Base-Base interactions energy: -585.873 where: short stacking energy: -266.041 Base-Backbone interact. energy: -0.447 local terms energy: -301.000585 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -86.400 (S_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: 423 Temperature: 0.950000 Total energy: -945.956314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.956314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.556314 (E_RNA) where: Base-Base interactions energy: -580.437 where: short stacking energy: -287.126 Base-Backbone interact. energy: -1.337 local terms energy: -277.782617 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: -86.400 (S_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: 423 Temperature: 1.000000 Total energy: -911.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.079362 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -257.621 Base-Backbone interact. energy: 1.429 local terms energy: -280.697979 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -72.091 Dist. restrs. and SS energy: -84.600 (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: 423 Temperature: 1.050000 Total energy: -892.718906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.718906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.918906 (E_RNA) where: Base-Base interactions energy: -535.194 where: short stacking energy: -233.488 Base-Backbone interact. energy: -0.829 local terms energy: -273.895893 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -792.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.142587 (E_RNA) where: Base-Base interactions energy: -460.507 where: short stacking energy: -210.183 Base-Backbone interact. energy: -1.711 local terms energy: -243.924399 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -787.482134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.482134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.082134 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -193.645 Base-Backbone interact. energy: -1.709 local terms energy: -261.843998 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -620.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.808398 (E_RNA) where: Base-Base interactions energy: -336.428 where: short stacking energy: -152.589 Base-Backbone interact. energy: -1.728 local terms energy: -195.652697 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -642.581644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.581644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181644 (E_RNA) where: Base-Base interactions energy: -347.614 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.076 local terms energy: -208.490945 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: -86.400 (S_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: 423 Temperature: 1.300000 Total energy: -571.748584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548584 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.228 local terms energy: -186.041936 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -584.268667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868667 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.629 local terms energy: -178.550049 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: -86.400 (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: -961.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.423407 (E_RNA) where: Base-Base interactions energy: -603.487 where: short stacking energy: -280.211 Base-Backbone interact. energy: 0.582 local terms energy: -272.519201 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: -86.400 (S_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: 424 Temperature: 0.950000 Total energy: -930.395785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.395785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.995785 (E_RNA) where: Base-Base interactions energy: -562.163 where: short stacking energy: -255.157 Base-Backbone interact. energy: -0.501 local terms energy: -281.332460 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -86.400 (S_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: 424 Temperature: 1.000000 Total energy: -929.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.661572 (E_RNA) where: Base-Base interactions energy: -571.594 where: short stacking energy: -259.008 Base-Backbone interact. energy: -1.183 local terms energy: -273.884700 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: -82.800 (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: 424 Temperature: 1.050000 Total energy: -885.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.383982 (E_RNA) where: Base-Base interactions energy: -534.845 where: short stacking energy: -241.632 Base-Backbone interact. energy: -0.756 local terms energy: -265.783316 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: -84.600 (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: 424 Temperature: 1.100000 Total energy: -809.569020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.969020 (E_RNA) where: Base-Base interactions energy: -485.503 where: short stacking energy: -219.267 Base-Backbone interact. energy: -1.468 local terms energy: -237.997996 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -741.464138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.064138 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -195.006 Base-Backbone interact. energy: -0.335 local terms energy: -232.088951 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -667.728640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.728640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328640 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.335 local terms energy: -206.842432 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -601.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.655981 (E_RNA) where: Base-Base interactions energy: -334.657 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.103 local terms energy: -183.895847 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: -82.800 (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: 424 Temperature: 1.300000 Total energy: -608.108280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108280 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -144.232 Base-Backbone interact. energy: -2.598 local terms energy: -195.686734 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: -81.000 (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: 424 Temperature: 1.350000 Total energy: -570.601336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801336 (E_RNA) where: Base-Base interactions energy: -318.272 where: short stacking energy: -149.888 Base-Backbone interact. energy: 1.777 local terms energy: -171.305752 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: -82.800 (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: 425 Temperature: 0.900000 Total energy: -987.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.001517 (E_RNA) where: Base-Base interactions energy: -606.341 where: short stacking energy: -281.221 Base-Backbone interact. energy: -0.606 local terms energy: -296.054982 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -954.813967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.813967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.213967 (E_RNA) where: Base-Base interactions energy: -592.278 where: short stacking energy: -269.879 Base-Backbone interact. energy: -1.422 local terms energy: -276.513469 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -71.851 Dist. restrs. and SS energy: -84.600 (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: 425 Temperature: 1.000000 Total energy: -917.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.661336 (E_RNA) where: Base-Base interactions energy: -570.607 where: short stacking energy: -273.596 Base-Backbone interact. energy: 2.769 local terms energy: -262.823550 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: -86.400 (S_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: 425 Temperature: 1.050000 Total energy: -833.814905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.814905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214905 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -239.492 Base-Backbone interact. energy: 0.230 local terms energy: -266.936692 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -84.600 (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: 425 Temperature: 1.100000 Total energy: -813.200901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.200901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.400901 (E_RNA) where: Base-Base interactions energy: -471.722 where: short stacking energy: -220.375 Base-Backbone interact. energy: -0.536 local terms energy: -258.142094 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -729.957896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.957896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.157896 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -191.295 Base-Backbone interact. energy: -0.166 local terms energy: -229.568356 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: -82.800 (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: 425 Temperature: 1.200000 Total energy: -696.551859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.551859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.751859 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -181.639 Base-Backbone interact. energy: -1.396 local terms energy: -236.419444 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -82.800 (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: 425 Temperature: 1.250000 Total energy: -632.577943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.577943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577943 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.814 local terms energy: -223.343179 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: -81.000 (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: 425 Temperature: 1.300000 Total energy: -582.072013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872013 (E_RNA) where: Base-Base interactions energy: -316.997 where: short stacking energy: -141.772 Base-Backbone interact. energy: 0.906 local terms energy: -186.781226 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -574.405623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.005623 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.641 local terms energy: -190.848021 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: -86.400 (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: -969.280233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.280233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.880233 (E_RNA) where: Base-Base interactions energy: -585.265 where: short stacking energy: -260.226 Base-Backbone interact. energy: -0.635 local terms energy: -296.980639 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: -86.400 (S_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: 426 Temperature: 0.950000 Total energy: -951.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.450659 (E_RNA) where: Base-Base interactions energy: -589.274 where: short stacking energy: -271.351 Base-Backbone interact. energy: -0.517 local terms energy: -276.659877 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -84.600 (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: 426 Temperature: 1.000000 Total energy: -905.949618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.949618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.349618 (E_RNA) where: Base-Base interactions energy: -530.710 where: short stacking energy: -256.039 Base-Backbone interact. energy: -1.203 local terms energy: -289.436401 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -84.600 (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: 426 Temperature: 1.050000 Total energy: -802.112877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.112877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.312877 (E_RNA) where: Base-Base interactions energy: -473.047 where: short stacking energy: -216.246 Base-Backbone interact. energy: -0.895 local terms energy: -245.370969 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: -82.800 (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: 426 Temperature: 1.100000 Total energy: -842.850244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.850244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.250244 (E_RNA) where: Base-Base interactions energy: -497.528 where: short stacking energy: -224.692 Base-Backbone interact. energy: 1.017 local terms energy: -261.739409 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -688.084747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.084747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684747 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -170.515 Base-Backbone interact. energy: 2.331 local terms energy: -211.854472 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: -86.400 (S_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: 426 Temperature: 1.200000 Total energy: -630.243288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.243288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843288 (E_RNA) where: Base-Base interactions energy: -326.328 where: short stacking energy: -152.008 Base-Backbone interact. energy: -1.460 local terms energy: -216.055500 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: -86.400 (S_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: 426 Temperature: 1.250000 Total energy: -612.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528603 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -167.858 Base-Backbone interact. energy: 2.899 local terms energy: -195.391511 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: -82.800 (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: 426 Temperature: 1.300000 Total energy: -590.364530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.564530 (E_RNA) where: Base-Base interactions energy: -296.659 where: short stacking energy: -147.824 Base-Backbone interact. energy: -1.236 local terms energy: -209.669501 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: -82.800 (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: 426 Temperature: 1.350000 Total energy: -561.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.605631 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -117.750 Base-Backbone interact. energy: -1.177 local terms energy: -195.301622 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: -81.000 (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: 427 Temperature: 0.900000 Total energy: -971.741921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.141921 (E_RNA) where: Base-Base interactions energy: -597.972 where: short stacking energy: -270.810 Base-Backbone interact. energy: -1.092 local terms energy: -288.077832 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -959.776766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.776766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.176766 (E_RNA) where: Base-Base interactions energy: -573.154 where: short stacking energy: -278.952 Base-Backbone interact. energy: -2.020 local terms energy: -300.002432 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: -84.600 (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: 427 Temperature: 1.000000 Total energy: -893.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.633324 (E_RNA) where: Base-Base interactions energy: -534.811 where: short stacking energy: -269.409 Base-Backbone interact. energy: -0.091 local terms energy: -273.731839 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: -84.600 (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: 427 Temperature: 1.050000 Total energy: -868.774485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.774485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.374485 (E_RNA) where: Base-Base interactions energy: -514.653 where: short stacking energy: -234.934 Base-Backbone interact. energy: -0.555 local terms energy: -267.166580 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -800.569417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.569417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.969417 (E_RNA) where: Base-Base interactions energy: -470.193 where: short stacking energy: -221.878 Base-Backbone interact. energy: -0.494 local terms energy: -245.281838 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -704.920971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.920971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520971 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -180.841 Base-Backbone interact. energy: -0.037 local terms energy: -236.418904 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -86.400 (S_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: 427 Temperature: 1.200000 Total energy: -670.976184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.976184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376184 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.653 local terms energy: -221.441237 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: -84.600 (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: 427 Temperature: 1.250000 Total energy: -619.236852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.236852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236852 (E_RNA) where: Base-Base interactions energy: -339.027 where: short stacking energy: -154.586 Base-Backbone interact. energy: 1.180 local terms energy: -200.389306 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: -81.000 (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: 427 Temperature: 1.300000 Total energy: -574.326082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.326082 (E_RNA) where: Base-Base interactions energy: -309.134 where: short stacking energy: -132.314 Base-Backbone interact. energy: 1.017 local terms energy: -185.209867 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: -81.000 (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: 427 Temperature: 1.350000 Total energy: -554.710894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.110894 (E_RNA) where: Base-Base interactions energy: -284.937 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.493 local terms energy: -184.680844 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -960.044579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.044579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.644579 (E_RNA) where: Base-Base interactions energy: -575.655 where: short stacking energy: -281.172 Base-Backbone interact. energy: -0.028 local terms energy: -297.961381 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -963.422244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.422244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.822244 (E_RNA) where: Base-Base interactions energy: -580.843 where: short stacking energy: -256.117 Base-Backbone interact. energy: -0.777 local terms energy: -297.202367 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -876.872150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.872150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.272150 (E_RNA) where: Base-Base interactions energy: -527.808 where: short stacking energy: -250.201 Base-Backbone interact. energy: -0.347 local terms energy: -264.116898 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: -84.600 (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: 428 Temperature: 1.050000 Total energy: -867.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.910539 (E_RNA) where: Base-Base interactions energy: -512.592 where: short stacking energy: -235.943 Base-Backbone interact. energy: 0.181 local terms energy: -268.499658 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -795.523371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.523371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.123371 (E_RNA) where: Base-Base interactions energy: -479.493 where: short stacking energy: -212.643 Base-Backbone interact. energy: -0.972 local terms energy: -228.658687 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -727.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.757444 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -200.313 Base-Backbone interact. energy: -0.596 local terms energy: -236.689086 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: -86.400 (S_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: 428 Temperature: 1.200000 Total energy: -642.578297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.578297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978297 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -157.847 Base-Backbone interact. energy: -2.210 local terms energy: -198.818917 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: -84.600 (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: 428 Temperature: 1.250000 Total energy: -620.492599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.492599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892599 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -159.787 Base-Backbone interact. energy: 0.721 local terms energy: -195.703797 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: -84.600 (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: 428 Temperature: 1.300000 Total energy: -579.961550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361550 (E_RNA) where: Base-Base interactions energy: -303.457 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.188 local terms energy: -191.716327 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: -84.600 (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: 428 Temperature: 1.350000 Total energy: -601.188099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.388099 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -143.171 Base-Backbone interact. energy: -1.793 local terms energy: -174.320057 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -959.746803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.746803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.146803 (E_RNA) where: Base-Base interactions energy: -578.595 where: short stacking energy: -276.773 Base-Backbone interact. energy: 0.912 local terms energy: -297.463279 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: -84.600 (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: 429 Temperature: 0.950000 Total energy: -953.309092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.309092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.909092 (E_RNA) where: Base-Base interactions energy: -581.951 where: short stacking energy: -252.522 Base-Backbone interact. energy: -0.738 local terms energy: -284.219702 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -875.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.768002 (E_RNA) where: Base-Base interactions energy: -522.892 where: short stacking energy: -243.615 Base-Backbone interact. energy: -0.102 local terms energy: -267.774436 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: -84.600 (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: 429 Temperature: 1.050000 Total energy: -880.721574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.721574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.321574 (E_RNA) where: Base-Base interactions energy: -523.613 where: short stacking energy: -242.509 Base-Backbone interact. energy: -0.437 local terms energy: -270.271714 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -766.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.143407 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -206.297 Base-Backbone interact. energy: -0.350 local terms energy: -232.600212 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -770.575283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.575283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.975283 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.543 local terms energy: -241.418471 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -84.600 (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: 429 Temperature: 1.200000 Total energy: -675.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082446 (E_RNA) where: Base-Base interactions energy: -367.196 where: short stacking energy: -167.599 Base-Backbone interact. energy: 1.529 local terms energy: -227.415966 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: -82.800 (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: 429 Temperature: 1.250000 Total energy: -606.750541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150541 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.934 local terms energy: -191.340195 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: -84.600 (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: 429 Temperature: 1.300000 Total energy: -639.005034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.005034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405034 (E_RNA) where: Base-Base interactions energy: -342.272 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.543 local terms energy: -211.590061 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: -84.600 (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: 429 Temperature: 1.350000 Total energy: -578.731967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131967 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -145.331 Base-Backbone interact. energy: -1.107 local terms energy: -186.105309 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: -84.600 (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: 430 Temperature: 0.900000 Total energy: -977.458297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.458297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.058297 (E_RNA) where: Base-Base interactions energy: -604.072 where: short stacking energy: -273.621 Base-Backbone interact. energy: 0.527 local terms energy: -287.514254 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -955.739826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.539826 (E_RNA) where: Base-Base interactions energy: -582.546 where: short stacking energy: -262.730 Base-Backbone interact. energy: -0.596 local terms energy: -293.397852 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -912.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.711857 (E_RNA) where: Base-Base interactions energy: -551.735 where: short stacking energy: -246.775 Base-Backbone interact. energy: 1.375 local terms energy: -275.351405 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -853.952409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.952409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.552409 (E_RNA) where: Base-Base interactions energy: -528.006 where: short stacking energy: -241.131 Base-Backbone interact. energy: -0.442 local terms energy: -239.104097 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: -86.400 (S_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: 430 Temperature: 1.100000 Total energy: -774.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.889596 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -207.253 Base-Backbone interact. energy: -0.273 local terms energy: -239.780231 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -754.725075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.725075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.925075 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -187.511 Base-Backbone interact. energy: -1.469 local terms energy: -246.690901 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: -82.800 (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: 430 Temperature: 1.200000 Total energy: -698.515371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.515371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915371 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.706 local terms energy: -222.376032 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -84.600 (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: 430 Temperature: 1.250000 Total energy: -619.775113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.775113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375113 (E_RNA) where: Base-Base interactions energy: -336.006 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.881 local terms energy: -196.488344 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -595.729360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129360 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.099 local terms energy: -182.292454 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: -84.600 (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: 430 Temperature: 1.350000 Total energy: -573.024921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624921 (E_RNA) where: Base-Base interactions energy: -287.975 where: short stacking energy: -127.324 Base-Backbone interact. energy: -1.030 local terms energy: -197.619885 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: -86.400 (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: 431 Temperature: 0.900000 Total energy: -968.533070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.533070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.133070 (E_RNA) where: Base-Base interactions energy: -584.278 where: short stacking energy: -277.883 Base-Backbone interact. energy: -1.316 local terms energy: -296.538349 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -950.946123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.546123 (E_RNA) where: Base-Base interactions energy: -568.032 where: short stacking energy: -255.305 Base-Backbone interact. energy: 0.033 local terms energy: -296.547461 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: -86.400 (S_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: 431 Temperature: 1.000000 Total energy: -895.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.002495 (E_RNA) where: Base-Base interactions energy: -535.621 where: short stacking energy: -242.025 Base-Backbone interact. energy: 2.495 local terms energy: -277.876490 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -84.600 (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: 431 Temperature: 1.050000 Total energy: -856.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.576822 (E_RNA) where: Base-Base interactions energy: -501.496 where: short stacking energy: -226.739 Base-Backbone interact. energy: -0.386 local terms energy: -268.694961 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: -86.400 (S_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: 431 Temperature: 1.100000 Total energy: -795.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.715646 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -238.988 Base-Backbone interact. energy: 2.464 local terms energy: -237.900604 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -748.759804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.759804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.359804 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -183.211 Base-Backbone interact. energy: -1.685 local terms energy: -224.619025 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -708.223497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.223497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823497 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -190.322 Base-Backbone interact. energy: 1.017 local terms energy: -228.814254 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -621.672161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.672161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872161 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -147.934 Base-Backbone interact. energy: -1.682 local terms energy: -198.249929 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: -82.800 (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: 431 Temperature: 1.300000 Total energy: -610.862655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062655 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.874 local terms energy: -193.636685 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: -82.800 (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: 431 Temperature: 1.350000 Total energy: -556.455605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.255605 (E_RNA) where: Base-Base interactions energy: -307.177 where: short stacking energy: -131.004 Base-Backbone interact. energy: 2.376 local terms energy: -172.454328 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -962.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.972641 (E_RNA) where: Base-Base interactions energy: -577.292 where: short stacking energy: -275.031 Base-Backbone interact. energy: -1.094 local terms energy: -297.586524 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -933.529768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.529768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.129768 (E_RNA) where: Base-Base interactions energy: -553.408 where: short stacking energy: -259.650 Base-Backbone interact. energy: -0.270 local terms energy: -293.452643 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -86.400 (S_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: 432 Temperature: 1.000000 Total energy: -910.826765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.826765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.226765 (E_RNA) where: Base-Base interactions energy: -555.394 where: short stacking energy: -259.489 Base-Backbone interact. energy: -0.682 local terms energy: -270.150413 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: -84.600 (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: 432 Temperature: 1.050000 Total energy: -874.225538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.225538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.625538 (E_RNA) where: Base-Base interactions energy: -514.165 where: short stacking energy: -253.560 Base-Backbone interact. energy: -0.204 local terms energy: -275.256705 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -776.643067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.643067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.043067 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -200.161 Base-Backbone interact. energy: -0.711 local terms energy: -226.242555 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: -84.600 (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: 432 Temperature: 1.150000 Total energy: -788.828970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.828970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.428970 (E_RNA) where: Base-Base interactions energy: -465.986 where: short stacking energy: -219.712 Base-Backbone interact. energy: -0.252 local terms energy: -236.190470 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: -86.400 (S_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: 432 Temperature: 1.200000 Total energy: -704.618744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.618744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018744 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -177.290 Base-Backbone interact. energy: -0.735 local terms energy: -205.664121 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: -84.600 (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: 432 Temperature: 1.250000 Total energy: -648.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837242 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -169.001 Base-Backbone interact. energy: 1.669 local terms energy: -194.326797 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: -79.200 (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: 432 Temperature: 1.300000 Total energy: -625.708219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.708219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.108219 (E_RNA) where: Base-Base interactions energy: -335.609 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.744 local terms energy: -204.755286 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: -84.600 (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: 432 Temperature: 1.350000 Total energy: -602.354164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.954164 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -129.301 Base-Backbone interact. energy: -0.520 local terms energy: -190.925644 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -971.530730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.530730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.130730 (E_RNA) where: Base-Base interactions energy: -595.816 where: short stacking energy: -284.431 Base-Backbone interact. energy: 0.371 local terms energy: -289.685826 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -926.654313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.654313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.254313 (E_RNA) where: Base-Base interactions energy: -569.326 where: short stacking energy: -243.466 Base-Backbone interact. energy: -1.146 local terms energy: -269.782874 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: -86.400 (S_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: 433 Temperature: 1.000000 Total energy: -931.885460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.885460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.485460 (E_RNA) where: Base-Base interactions energy: -562.940 where: short stacking energy: -271.361 Base-Backbone interact. energy: -0.733 local terms energy: -281.812421 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: -86.400 (S_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: 433 Temperature: 1.050000 Total energy: -868.902293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.902293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.102293 (E_RNA) where: Base-Base interactions energy: -522.834 where: short stacking energy: -249.204 Base-Backbone interact. energy: -0.246 local terms energy: -263.022635 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -780.572633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.572633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.172633 (E_RNA) where: Base-Base interactions energy: -459.343 where: short stacking energy: -204.002 Base-Backbone interact. energy: -0.365 local terms energy: -234.464930 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: -86.400 (S_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: 433 Temperature: 1.150000 Total energy: -742.527990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.527990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.127990 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -188.760 Base-Backbone interact. energy: 1.707 local terms energy: -233.345338 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: -86.400 (S_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: 433 Temperature: 1.200000 Total energy: -737.740227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.740227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.140227 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -190.401 Base-Backbone interact. energy: -0.138 local terms energy: -234.834041 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: -84.600 (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: 433 Temperature: 1.250000 Total energy: -675.470246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.470246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870246 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -159.085 Base-Backbone interact. energy: -1.488 local terms energy: -212.389420 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: -84.600 (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: 433 Temperature: 1.300000 Total energy: -615.259510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459510 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.468 local terms energy: -194.971842 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: -82.800 (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: 433 Temperature: 1.350000 Total energy: -579.354914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354914 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -135.586 Base-Backbone interact. energy: 1.698 local terms energy: -183.110521 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -978.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.935784 (E_RNA) where: Base-Base interactions energy: -589.780 where: short stacking energy: -263.747 Base-Backbone interact. energy: 0.824 local terms energy: -302.979759 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -921.729387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.729387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.329387 (E_RNA) where: Base-Base interactions energy: -565.770 where: short stacking energy: -262.695 Base-Backbone interact. energy: -0.923 local terms energy: -268.636237 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -86.400 (S_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: 434 Temperature: 1.000000 Total energy: -929.692556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.692556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.092556 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -272.019 Base-Backbone interact. energy: -0.880 local terms energy: -288.072576 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: -84.600 (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: 434 Temperature: 1.050000 Total energy: -864.310311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.310311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.910311 (E_RNA) where: Base-Base interactions energy: -524.837 where: short stacking energy: -248.388 Base-Backbone interact. energy: -1.406 local terms energy: -251.666467 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -776.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.572541 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -211.337 Base-Backbone interact. energy: -0.083 local terms energy: -234.488639 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -82.800 (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: 434 Temperature: 1.150000 Total energy: -766.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.929590 (E_RNA) where: Base-Base interactions energy: -446.452 where: short stacking energy: -203.133 Base-Backbone interact. energy: 0.319 local terms energy: -233.796709 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: -86.400 (S_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: 434 Temperature: 1.200000 Total energy: -706.547468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.547468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.147468 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -193.098 Base-Backbone interact. energy: -0.445 local terms energy: -223.024389 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -730.355365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.355365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.555365 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -192.144 Base-Backbone interact. energy: 1.042 local terms energy: -219.993944 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -82.800 (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: 434 Temperature: 1.300000 Total energy: -595.447345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.847345 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -144.579 Base-Backbone interact. energy: 0.364 local terms energy: -185.377841 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: -84.600 (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: 434 Temperature: 1.350000 Total energy: -600.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619427 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -133.615 Base-Backbone interact. energy: 1.054 local terms energy: -192.532078 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -987.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.511361 (E_RNA) where: Base-Base interactions energy: -602.800 where: short stacking energy: -278.918 Base-Backbone interact. energy: -0.931 local terms energy: -298.781089 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -85.533 Dist. restrs. and SS energy: -84.600 (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: 435 Temperature: 0.950000 Total energy: -954.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.790170 (E_RNA) where: Base-Base interactions energy: -570.530 where: short stacking energy: -261.659 Base-Backbone interact. energy: -1.775 local terms energy: -295.485327 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -80.710 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -921.956174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.956174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.156174 (E_RNA) where: Base-Base interactions energy: -554.566 where: short stacking energy: -258.393 Base-Backbone interact. energy: -1.827 local terms energy: -282.763136 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -77.833 Dist. restrs. and SS energy: -82.800 (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: 435 Temperature: 1.050000 Total energy: -832.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.910254 (E_RNA) where: Base-Base interactions energy: -510.532 where: short stacking energy: -231.362 Base-Backbone interact. energy: 2.917 local terms energy: -240.295018 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -767.844338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.844338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.244338 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -193.475 Base-Backbone interact. energy: -0.545 local terms energy: -237.044712 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -84.600 (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: 435 Temperature: 1.150000 Total energy: -771.482755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.482755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.682755 (E_RNA) where: Base-Base interactions energy: -469.549 where: short stacking energy: -213.301 Base-Backbone interact. energy: -0.385 local terms energy: -218.748811 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: -82.800 (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: 435 Temperature: 1.200000 Total energy: -698.788197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.788197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388197 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -183.472 Base-Backbone interact. energy: 0.475 local terms energy: -218.214871 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -680.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907729 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -179.773 Base-Backbone interact. energy: 0.918 local terms energy: -210.263797 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: -84.600 (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: 435 Temperature: 1.300000 Total energy: -598.026195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626195 (E_RNA) where: Base-Base interactions energy: -323.910 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.053 local terms energy: -187.663251 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: -86.400 (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: 435 Temperature: 1.350000 Total energy: -559.727561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.927561 (E_RNA) where: Base-Base interactions energy: -286.868 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.618 local terms energy: -189.441804 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -970.582022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.582022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.182022 (E_RNA) where: Base-Base interactions energy: -589.495 where: short stacking energy: -279.044 Base-Backbone interact. energy: 0.857 local terms energy: -295.543774 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -962.790130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.790130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.190130 (E_RNA) where: Base-Base interactions energy: -593.527 where: short stacking energy: -272.955 Base-Backbone interact. energy: -0.126 local terms energy: -284.537278 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -882.229719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.229719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.829719 (E_RNA) where: Base-Base interactions energy: -521.921 where: short stacking energy: -235.856 Base-Backbone interact. energy: -2.602 local terms energy: -271.305974 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -887.257195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.657195 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -239.734 Base-Backbone interact. energy: -0.500 local terms energy: -262.589068 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: -84.600 (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: 436 Temperature: 1.100000 Total energy: -799.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.711789 (E_RNA) where: Base-Base interactions energy: -466.641 where: short stacking energy: -219.160 Base-Backbone interact. energy: -1.252 local terms energy: -246.818775 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -750.999551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.999551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.599551 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -185.948 Base-Backbone interact. energy: 1.441 local terms energy: -244.636626 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -704.342132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.342132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.742132 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -194.147 Base-Backbone interact. energy: -2.752 local terms energy: -213.064668 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -84.600 (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: 436 Temperature: 1.250000 Total energy: -666.061379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.061379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661379 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.618 local terms energy: -192.197823 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: -86.400 (S_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: 436 Temperature: 1.300000 Total energy: -588.068270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468270 (E_RNA) where: Base-Base interactions energy: -297.659 where: short stacking energy: -127.181 Base-Backbone interact. energy: 0.471 local terms energy: -206.280161 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: -84.600 (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: 436 Temperature: 1.350000 Total energy: -556.429894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629894 (E_RNA) where: Base-Base interactions energy: -288.880 where: short stacking energy: -128.670 Base-Backbone interact. energy: 1.448 local terms energy: -186.197863 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -966.189454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.189454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.789454 (E_RNA) where: Base-Base interactions energy: -586.616 where: short stacking energy: -273.359 Base-Backbone interact. energy: -1.687 local terms energy: -291.485923 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -83.722 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -949.989461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.989461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.589461 (E_RNA) where: Base-Base interactions energy: -577.791 where: short stacking energy: -267.271 Base-Backbone interact. energy: -0.364 local terms energy: -285.433612 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -86.400 (S_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: 437 Temperature: 1.000000 Total energy: -865.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.284736 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -236.608 Base-Backbone interact. energy: -0.701 local terms energy: -256.198377 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: -86.400 (S_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: 437 Temperature: 1.050000 Total energy: -879.520170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.520170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.920170 (E_RNA) where: Base-Base interactions energy: -552.762 where: short stacking energy: -230.957 Base-Backbone interact. energy: -0.459 local terms energy: -241.699115 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: -84.600 (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: 437 Temperature: 1.100000 Total energy: -783.964169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.964169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.364169 (E_RNA) where: Base-Base interactions energy: -454.952 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.026 local terms energy: -244.386341 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -757.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.157150 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -217.545 Base-Backbone interact. energy: -1.300 local terms energy: -234.122934 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -710.229651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.229651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.829651 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -187.936 Base-Backbone interact. energy: -0.565 local terms energy: -224.666579 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: -86.400 (S_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: 437 Temperature: 1.250000 Total energy: -614.952430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.152430 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -129.798 Base-Backbone interact. energy: 0.827 local terms energy: -188.887001 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: -82.800 (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: 437 Temperature: 1.300000 Total energy: -653.499700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899700 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -164.820 Base-Backbone interact. energy: -1.205 local terms energy: -189.302535 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: -84.600 (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: 437 Temperature: 1.350000 Total energy: -579.316557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516557 (E_RNA) where: Base-Base interactions energy: -329.616 where: short stacking energy: -121.559 Base-Backbone interact. energy: -2.239 local terms energy: -164.661645 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -966.803774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.803774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.203774 (E_RNA) where: Base-Base interactions energy: -589.766 where: short stacking energy: -280.861 Base-Backbone interact. energy: -1.263 local terms energy: -291.175353 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -941.758226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.758226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.358226 (E_RNA) where: Base-Base interactions energy: -558.254 where: short stacking energy: -261.542 Base-Backbone interact. energy: -0.448 local terms energy: -296.656009 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -877.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.427547 (E_RNA) where: Base-Base interactions energy: -538.395 where: short stacking energy: -225.234 Base-Backbone interact. energy: -0.833 local terms energy: -252.199488 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: -86.400 (S_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: 438 Temperature: 1.050000 Total energy: -848.678283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.678283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.278283 (E_RNA) where: Base-Base interactions energy: -499.616 where: short stacking energy: -226.772 Base-Backbone interact. energy: -0.749 local terms energy: -261.913293 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: -86.400 (S_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: 438 Temperature: 1.100000 Total energy: -792.831401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.831401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.231401 (E_RNA) where: Base-Base interactions energy: -460.521 where: short stacking energy: -219.678 Base-Backbone interact. energy: -0.583 local terms energy: -247.127397 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -749.274823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.274823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.874823 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -182.198 Base-Backbone interact. energy: 0.170 local terms energy: -242.612136 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -692.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809927 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -191.461 Base-Backbone interact. energy: -0.551 local terms energy: -210.574908 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -86.400 (S_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: 438 Temperature: 1.250000 Total energy: -619.369683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.369683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769683 (E_RNA) where: Base-Base interactions energy: -331.327 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.289 local terms energy: -203.153760 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: -84.600 (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: 438 Temperature: 1.300000 Total energy: -597.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818752 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.624 local terms energy: -188.537338 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: -84.600 (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: 438 Temperature: 1.350000 Total energy: -582.255724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.455724 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -136.784 Base-Backbone interact. energy: 7.159 local terms energy: -157.718077 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -967.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.347575 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -277.273 Base-Backbone interact. energy: -1.621 local terms energy: -283.482238 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -86.400 (S_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: 439 Temperature: 0.950000 Total energy: -958.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.855315 (E_RNA) where: Base-Base interactions energy: -580.418 where: short stacking energy: -283.100 Base-Backbone interact. energy: 0.071 local terms energy: -291.508456 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -83.159 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -894.335288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.335288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.935288 (E_RNA) where: Base-Base interactions energy: -546.107 where: short stacking energy: -243.315 Base-Backbone interact. energy: -1.156 local terms energy: -260.672452 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -837.755002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.755002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.355002 (E_RNA) where: Base-Base interactions energy: -511.328 where: short stacking energy: -229.206 Base-Backbone interact. energy: -1.301 local terms energy: -238.726593 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: -86.400 (S_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: 439 Temperature: 1.100000 Total energy: -778.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.993550 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -209.122 Base-Backbone interact. energy: -2.644 local terms energy: -248.984128 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -714.735452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.735452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.335452 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -173.703 Base-Backbone interact. energy: -1.294 local terms energy: -219.188209 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: -86.400 (S_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: 439 Temperature: 1.200000 Total energy: -713.888834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.888834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488834 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -196.864 Base-Backbone interact. energy: -0.930 local terms energy: -239.776655 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -612.166835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766835 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.081 local terms energy: -208.261114 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -593.026842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.026842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.026842 (E_RNA) where: Base-Base interactions energy: -304.037 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.947 local terms energy: -207.043186 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: -81.000 (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: 439 Temperature: 1.350000 Total energy: -573.923187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123187 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.352 local terms energy: -190.415534 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -968.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.227961 (E_RNA) where: Base-Base interactions energy: -586.928 where: short stacking energy: -286.196 Base-Backbone interact. energy: -0.369 local terms energy: -296.930639 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: -84.600 (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: 440 Temperature: 0.950000 Total energy: -949.152711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.152711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.752711 (E_RNA) where: Base-Base interactions energy: -576.521 where: short stacking energy: -266.130 Base-Backbone interact. energy: 0.376 local terms energy: -286.608024 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -894.868064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.868064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.068064 (E_RNA) where: Base-Base interactions energy: -527.354 where: short stacking energy: -247.409 Base-Backbone interact. energy: -1.286 local terms energy: -283.428819 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: -82.800 (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: 440 Temperature: 1.050000 Total energy: -849.880613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.880613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.480613 (E_RNA) where: Base-Base interactions energy: -512.488 where: short stacking energy: -226.478 Base-Backbone interact. energy: 0.950 local terms energy: -251.942887 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: -86.400 (S_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: 440 Temperature: 1.100000 Total energy: -798.709952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.709952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.109952 (E_RNA) where: Base-Base interactions energy: -485.417 where: short stacking energy: -226.789 Base-Backbone interact. energy: 1.229 local terms energy: -229.922796 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -749.168333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.168333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.568333 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -194.430 Base-Backbone interact. energy: -0.725 local terms energy: -246.000128 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -84.600 (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: 440 Temperature: 1.200000 Total energy: -702.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.651964 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -190.578 Base-Backbone interact. energy: -0.291 local terms energy: -214.212305 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -84.600 (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: 440 Temperature: 1.250000 Total energy: -605.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.901425 (E_RNA) where: Base-Base interactions energy: -322.867 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.228 local terms energy: -199.806999 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: -82.800 (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: 440 Temperature: 1.300000 Total energy: -592.796552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196552 (E_RNA) where: Base-Base interactions energy: -322.759 where: short stacking energy: -144.668 Base-Backbone interact. energy: -2.261 local terms energy: -183.176448 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: -84.600 (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: 440 Temperature: 1.350000 Total energy: -574.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.194746 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.026 local terms energy: -153.386122 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -956.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.954707 (E_RNA) where: Base-Base interactions energy: -577.249 where: short stacking energy: -270.537 Base-Backbone interact. energy: -0.505 local terms energy: -292.200860 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: -86.400 (S_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: 441 Temperature: 0.950000 Total energy: -935.125446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.125446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.725446 (E_RNA) where: Base-Base interactions energy: -558.015 where: short stacking energy: -263.039 Base-Backbone interact. energy: -0.770 local terms energy: -289.940342 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -898.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.031797 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -242.377 Base-Backbone interact. energy: -1.430 local terms energy: -279.202519 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: -86.400 (S_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: 441 Temperature: 1.050000 Total energy: -895.186423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.186423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.586423 (E_RNA) where: Base-Base interactions energy: -542.856 where: short stacking energy: -248.165 Base-Backbone interact. energy: -1.434 local terms energy: -266.296573 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: -84.600 (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: 441 Temperature: 1.100000 Total energy: -799.665338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.665338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.065338 (E_RNA) where: Base-Base interactions energy: -477.825 where: short stacking energy: -224.142 Base-Backbone interact. energy: -0.258 local terms energy: -236.981909 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -746.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.075604 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.390 local terms energy: -243.922657 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: -82.800 (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: 441 Temperature: 1.200000 Total energy: -723.769230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.769230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.169230 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.896 local terms energy: -222.562910 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -84.600 (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: 441 Temperature: 1.250000 Total energy: -596.257089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857089 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -155.649 Base-Backbone interact. energy: 0.633 local terms energy: -188.676694 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -609.877715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.877715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277715 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.998 local terms energy: -195.774575 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: -84.600 (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: 441 Temperature: 1.350000 Total energy: -583.546782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746782 (E_RNA) where: Base-Base interactions energy: -321.121 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.191 local terms energy: -179.816413 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -972.806133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.806133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.406133 (E_RNA) where: Base-Base interactions energy: -598.179 where: short stacking energy: -267.222 Base-Backbone interact. energy: -0.284 local terms energy: -287.943630 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -86.400 (S_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: 442 Temperature: 0.950000 Total energy: -969.859577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.859577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.459577 (E_RNA) where: Base-Base interactions energy: -605.080 where: short stacking energy: -275.208 Base-Backbone interact. energy: -1.676 local terms energy: -276.703616 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: -86.400 (S_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: 442 Temperature: 1.000000 Total energy: -923.704797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.704797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.504797 (E_RNA) where: Base-Base interactions energy: -569.898 where: short stacking energy: -265.585 Base-Backbone interact. energy: -0.079 local terms energy: -274.528387 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -888.829815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.229815 (E_RNA) where: Base-Base interactions energy: -534.739 where: short stacking energy: -241.479 Base-Backbone interact. energy: 0.477 local terms energy: -269.967973 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -766.315652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.315652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.915652 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.930 local terms energy: -243.430109 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: -86.400 (S_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: 442 Temperature: 1.150000 Total energy: -767.959939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.959939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.559939 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -200.016 Base-Backbone interact. energy: 0.582 local terms energy: -230.789074 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -722.709816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.109816 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -212.440 Base-Backbone interact. energy: -0.626 local terms energy: -220.961655 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -84.600 (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: 442 Temperature: 1.250000 Total energy: -615.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879929 (E_RNA) where: Base-Base interactions energy: -326.425 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.401 local terms energy: -202.054643 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: -86.400 (S_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: 442 Temperature: 1.300000 Total energy: -636.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224526 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -158.680 Base-Backbone interact. energy: -1.592 local terms energy: -192.439290 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: -86.400 (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: 442 Temperature: 1.350000 Total energy: -567.964944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.164944 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -127.288 Base-Backbone interact. energy: -1.905 local terms energy: -178.541739 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -940.973454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.573454 (E_RNA) where: Base-Base interactions energy: -564.021 where: short stacking energy: -265.766 Base-Backbone interact. energy: -1.021 local terms energy: -289.530487 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -86.400 (S_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: 443 Temperature: 0.950000 Total energy: -963.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.449854 (E_RNA) where: Base-Base interactions energy: -585.580 where: short stacking energy: -262.970 Base-Backbone interact. energy: -0.751 local terms energy: -292.119510 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -931.943321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.943321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.543321 (E_RNA) where: Base-Base interactions energy: -569.380 where: short stacking energy: -264.229 Base-Backbone interact. energy: -2.691 local terms energy: -273.472170 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -61.314 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: -86.400 (S_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: 443 Temperature: 1.050000 Total energy: -883.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.680092 (E_RNA) where: Base-Base interactions energy: -540.309 where: short stacking energy: -251.480 Base-Backbone interact. energy: -1.742 local terms energy: -254.629076 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: -86.400 (S_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: 443 Temperature: 1.100000 Total energy: -738.552531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.552531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.152531 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -186.272 Base-Backbone interact. energy: -0.958 local terms energy: -228.445089 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -764.789078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.789078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.389078 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -216.213 Base-Backbone interact. energy: -0.576 local terms energy: -241.000522 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: -86.400 (S_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: 443 Temperature: 1.200000 Total energy: -738.882373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.882373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.482373 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -186.913 Base-Backbone interact. energy: -1.317 local terms energy: -232.584766 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -86.400 (S_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: 443 Temperature: 1.250000 Total energy: -643.541545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.541545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941545 (E_RNA) where: Base-Base interactions energy: -354.415 where: short stacking energy: -150.932 Base-Backbone interact. energy: -1.960 local terms energy: -202.566231 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: -84.600 (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: 443 Temperature: 1.300000 Total energy: -562.494239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694239 (E_RNA) where: Base-Base interactions energy: -293.603 where: short stacking energy: -138.380 Base-Backbone interact. energy: -1.744 local terms energy: -184.347554 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -562.712259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112259 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -142.479 Base-Backbone interact. energy: 0.806 local terms energy: -165.406084 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -943.060134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.660134 (E_RNA) where: Base-Base interactions energy: -569.420 where: short stacking energy: -256.693 Base-Backbone interact. energy: -0.698 local terms energy: -286.541922 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: -86.400 (S_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: 444 Temperature: 0.950000 Total energy: -950.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.260550 (E_RNA) where: Base-Base interactions energy: -578.467 where: short stacking energy: -269.070 Base-Backbone interact. energy: -1.202 local terms energy: -286.591865 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -908.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.636264 (E_RNA) where: Base-Base interactions energy: -546.596 where: short stacking energy: -259.484 Base-Backbone interact. energy: -1.955 local terms energy: -273.085211 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -860.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.795065 (E_RNA) where: Base-Base interactions energy: -518.199 where: short stacking energy: -247.328 Base-Backbone interact. energy: -1.174 local terms energy: -254.422865 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -763.333429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.333429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.733429 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.666 local terms energy: -231.346712 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -715.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.062317 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -190.382 Base-Backbone interact. energy: 2.503 local terms energy: -247.681101 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: -86.400 (S_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: 444 Temperature: 1.200000 Total energy: -693.666083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.666083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266083 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -199.924 Base-Backbone interact. energy: 0.934 local terms energy: -228.219247 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -650.707933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.707933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107933 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -181.186 Base-Backbone interact. energy: -0.561 local terms energy: -199.232722 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: -84.600 (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: 444 Temperature: 1.300000 Total energy: -604.867699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467699 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -146.614 Base-Backbone interact. energy: -1.668 local terms energy: -184.280602 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: -86.400 (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: 444 Temperature: 1.350000 Total energy: -561.043907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643907 (E_RNA) where: Base-Base interactions energy: -292.044 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.202 local terms energy: -183.802375 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -950.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.819839 (E_RNA) where: Base-Base interactions energy: -571.421 where: short stacking energy: -262.578 Base-Backbone interact. energy: -0.768 local terms energy: -293.631047 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: -84.600 (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: 445 Temperature: 0.950000 Total energy: -942.302599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.302599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.902599 (E_RNA) where: Base-Base interactions energy: -577.680 where: short stacking energy: -267.900 Base-Backbone interact. energy: -0.913 local terms energy: -277.308801 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -86.400 (S_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: 445 Temperature: 1.000000 Total energy: -922.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.371122 (E_RNA) where: Base-Base interactions energy: -559.580 where: short stacking energy: -252.434 Base-Backbone interact. energy: -1.577 local terms energy: -275.213560 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -86.400 (S_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: 445 Temperature: 1.050000 Total energy: -858.558821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.558821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.158821 (E_RNA) where: Base-Base interactions energy: -509.096 where: short stacking energy: -241.246 Base-Backbone interact. energy: -0.723 local terms energy: -262.340467 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -726.538198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.538198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738198 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -185.331 Base-Backbone interact. energy: -2.026 local terms energy: -222.209691 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -82.800 (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: 445 Temperature: 1.150000 Total energy: -724.586893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.986893 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -182.049 Base-Backbone interact. energy: -0.870 local terms energy: -225.978794 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -702.825517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.825517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.425517 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -172.073 Base-Backbone interact. energy: -1.537 local terms energy: -230.408316 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -642.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032574 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.665 local terms energy: -197.006718 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: -84.600 (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: 445 Temperature: 1.300000 Total energy: -613.141921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.141921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741921 (E_RNA) where: Base-Base interactions energy: -342.814 where: short stacking energy: -165.732 Base-Backbone interact. energy: 7.018 local terms energy: -190.945766 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: -86.400 (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: 445 Temperature: 1.350000 Total energy: -565.362265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962265 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.369 local terms energy: -179.074793 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -961.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.969624 (E_RNA) where: Base-Base interactions energy: -568.703 where: short stacking energy: -257.921 Base-Backbone interact. energy: -0.473 local terms energy: -305.793977 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -77.225 Dist. restrs. and SS energy: -86.400 (S_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: 446 Temperature: 0.950000 Total energy: -947.635795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.635795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.035795 (E_RNA) where: Base-Base interactions energy: -593.455 where: short stacking energy: -259.534 Base-Backbone interact. energy: -1.414 local terms energy: -268.165911 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -923.468357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.468357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.068357 (E_RNA) where: Base-Base interactions energy: -571.723 where: short stacking energy: -248.853 Base-Backbone interact. energy: -0.830 local terms energy: -264.516016 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -866.911575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.911575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.511575 (E_RNA) where: Base-Base interactions energy: -522.299 where: short stacking energy: -230.146 Base-Backbone interact. energy: -0.817 local terms energy: -257.395380 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: -86.400 (S_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: 446 Temperature: 1.100000 Total energy: -761.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.373273 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.261 local terms energy: -236.130516 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -679.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360199 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -155.979 Base-Backbone interact. energy: 1.078 local terms energy: -209.718792 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -727.123446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.723446 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -191.596 Base-Backbone interact. energy: 0.295 local terms energy: -221.173190 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -640.056313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.056313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656313 (E_RNA) where: Base-Base interactions energy: -345.064 where: short stacking energy: -167.990 Base-Backbone interact. energy: -1.556 local terms energy: -207.036806 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -585.721484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921484 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -121.911 Base-Backbone interact. energy: 0.015 local terms energy: -194.005978 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: -82.800 (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: 446 Temperature: 1.350000 Total energy: -564.049529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.249529 (E_RNA) where: Base-Base interactions energy: -300.819 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.431 local terms energy: -180.000266 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -978.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.446539 (E_RNA) where: Base-Base interactions energy: -600.981 where: short stacking energy: -282.588 Base-Backbone interact. energy: 0.871 local terms energy: -292.336868 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -86.400 (S_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: 447 Temperature: 0.950000 Total energy: -948.704184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.704184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.904184 (E_RNA) where: Base-Base interactions energy: -588.136 where: short stacking energy: -256.501 Base-Backbone interact. energy: 2.128 local terms energy: -279.896239 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -932.988310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.988310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.388310 (E_RNA) where: Base-Base interactions energy: -582.005 where: short stacking energy: -268.781 Base-Backbone interact. energy: -1.717 local terms energy: -264.666160 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: -84.600 (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: 447 Temperature: 1.050000 Total energy: -889.075135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.075135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.475135 (E_RNA) where: Base-Base interactions energy: -550.064 where: short stacking energy: -256.403 Base-Backbone interact. energy: -1.171 local terms energy: -253.240825 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: -84.600 (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: 447 Temperature: 1.100000 Total energy: -751.300706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.900706 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -184.313 Base-Backbone interact. energy: -1.630 local terms energy: -261.090182 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -745.726114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.726114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.726114 (E_RNA) where: Base-Base interactions energy: -450.688 where: short stacking energy: -212.136 Base-Backbone interact. energy: -1.516 local terms energy: -212.522229 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -639.657645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.657645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857645 (E_RNA) where: Base-Base interactions energy: -331.343 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.776 local terms energy: -224.738264 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: -82.800 (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: 447 Temperature: 1.250000 Total energy: -614.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672132 (E_RNA) where: Base-Base interactions energy: -347.362 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.512 local terms energy: -188.798354 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: -77.400 (S_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: 447 Temperature: 1.300000 Total energy: -588.281861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681861 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -142.364 Base-Backbone interact. energy: 2.564 local terms energy: -195.190350 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: -84.600 (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: 447 Temperature: 1.350000 Total energy: -554.290931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890931 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -130.380 Base-Backbone interact. energy: -1.070 local terms energy: -177.967785 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -979.749921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.749921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.349921 (E_RNA) where: Base-Base interactions energy: -605.132 where: short stacking energy: -278.168 Base-Backbone interact. energy: -0.319 local terms energy: -287.898734 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: -86.400 (S_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: 448 Temperature: 0.950000 Total energy: -945.147923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.147923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.747923 (E_RNA) where: Base-Base interactions energy: -568.965 where: short stacking energy: -267.479 Base-Backbone interact. energy: -1.853 local terms energy: -296.929925 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -899.526298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.526298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.926298 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -246.325 Base-Backbone interact. energy: 0.493 local terms energy: -262.049006 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: -84.600 (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: 448 Temperature: 1.050000 Total energy: -911.356585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.356585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956585 (E_RNA) where: Base-Base interactions energy: -547.408 where: short stacking energy: -264.260 Base-Backbone interact. energy: -1.113 local terms energy: -276.435361 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: -86.400 (S_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: 448 Temperature: 1.100000 Total energy: -762.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.701970 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -220.747 Base-Backbone interact. energy: -0.167 local terms energy: -237.539843 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: -84.600 (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: 448 Temperature: 1.150000 Total energy: -743.746271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.746271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.346271 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -201.970 Base-Backbone interact. energy: 0.781 local terms energy: -251.019310 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: -86.400 (S_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: 448 Temperature: 1.200000 Total energy: -681.263160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.263160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463160 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -189.484 Base-Backbone interact. energy: 1.641 local terms energy: -238.418188 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: -82.800 (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: 448 Temperature: 1.250000 Total energy: -635.913613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.913613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513613 (E_RNA) where: Base-Base interactions energy: -355.063 where: short stacking energy: -172.844 Base-Backbone interact. energy: 1.277 local terms energy: -195.727392 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -597.084569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.084569 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.821 local terms energy: -191.737971 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: -81.000 (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: 448 Temperature: 1.350000 Total energy: -602.587257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187257 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.387 local terms energy: -202.936176 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -981.688179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.688179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.288179 (E_RNA) where: Base-Base interactions energy: -604.104 where: short stacking energy: -276.797 Base-Backbone interact. energy: 0.273 local terms energy: -291.457183 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -79.410 Dist. restrs. and SS energy: -86.400 (S_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: 449 Temperature: 0.950000 Total energy: -935.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.348318 (E_RNA) where: Base-Base interactions energy: -556.558 where: short stacking energy: -255.320 Base-Backbone interact. energy: -0.603 local terms energy: -294.187884 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: -84.600 (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: 449 Temperature: 1.000000 Total energy: -932.718926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.718926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.118926 (E_RNA) where: Base-Base interactions energy: -589.394 where: short stacking energy: -259.631 Base-Backbone interact. energy: -1.300 local terms energy: -257.425062 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: -84.600 (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: 449 Temperature: 1.050000 Total energy: -907.746598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.746598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.346598 (E_RNA) where: Base-Base interactions energy: -555.140 where: short stacking energy: -243.292 Base-Backbone interact. energy: -3.659 local terms energy: -262.548187 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -86.400 (S_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: 449 Temperature: 1.100000 Total energy: -781.725900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.725900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.725900 (E_RNA) where: Base-Base interactions energy: -451.992 where: short stacking energy: -207.624 Base-Backbone interact. energy: -0.914 local terms energy: -247.819847 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: -81.000 (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: 449 Temperature: 1.150000 Total energy: -745.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.555117 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -197.046 Base-Backbone interact. energy: 4.147 local terms energy: -258.908271 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: -82.800 (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: 449 Temperature: 1.200000 Total energy: -705.353362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.353362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953362 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -203.769 Base-Backbone interact. energy: 0.185 local terms energy: -207.763346 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -613.223807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.223807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823807 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -138.826 Base-Backbone interact. energy: -1.665 local terms energy: -209.318752 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -559.017935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.617935 (E_RNA) where: Base-Base interactions energy: -288.010 where: short stacking energy: -129.512 Base-Backbone interact. energy: -2.524 local terms energy: -182.084140 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: -86.400 (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: 449 Temperature: 1.350000 Total energy: -558.914998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.714998 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.519 local terms energy: -181.092813 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: -79.200 (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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -979.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.777322 (E_RNA) where: Base-Base interactions energy: -603.433 where: short stacking energy: -274.761 Base-Backbone interact. energy: 0.312 local terms energy: -289.655886 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: -86.400 (S_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: 450 Temperature: 0.950000 Total energy: -952.595522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.595522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.195522 (E_RNA) where: Base-Base interactions energy: -573.003 where: short stacking energy: -259.925 Base-Backbone interact. energy: -0.895 local terms energy: -292.297744 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -904.324128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.324128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.924128 (E_RNA) where: Base-Base interactions energy: -546.631 where: short stacking energy: -269.669 Base-Backbone interact. energy: -0.204 local terms energy: -271.088831 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -897.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.546839 (E_RNA) where: Base-Base interactions energy: -538.068 where: short stacking energy: -244.091 Base-Backbone interact. energy: -1.047 local terms energy: -273.431632 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -781.411617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.411617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.811617 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -206.553 Base-Backbone interact. energy: 1.288 local terms energy: -250.258936 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: -84.600 (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: 450 Temperature: 1.150000 Total energy: -749.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.670589 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -200.945 Base-Backbone interact. energy: -0.805 local terms energy: -219.897407 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: -86.400 (S_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: 450 Temperature: 1.200000 Total energy: -718.693669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.693669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.093669 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -186.660 Base-Backbone interact. energy: 1.865 local terms energy: -220.356600 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: -84.600 (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: 450 Temperature: 1.250000 Total energy: -623.952575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.952575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552575 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.503 local terms energy: -206.118346 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: -86.400 (S_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: 450 Temperature: 1.300000 Total energy: -587.394670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994670 (E_RNA) where: Base-Base interactions energy: -314.548 where: short stacking energy: -137.305 Base-Backbone interact. energy: -1.293 local terms energy: -185.154018 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: -86.400 (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: 450 Temperature: 1.350000 Total energy: -542.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895814 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.635 local terms energy: -184.877466 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -974.987620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.987620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.587620 (E_RNA) where: Base-Base interactions energy: -598.172 where: short stacking energy: -270.686 Base-Backbone interact. energy: -0.248 local terms energy: -290.167322 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -956.984341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.984341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.584341 (E_RNA) where: Base-Base interactions energy: -576.740 where: short stacking energy: -261.093 Base-Backbone interact. energy: -2.220 local terms energy: -291.624000 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -923.625560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.625560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.225560 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -253.387 Base-Backbone interact. energy: 0.289 local terms energy: -276.270068 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -880.504215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.504215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.704215 (E_RNA) where: Base-Base interactions energy: -544.657 where: short stacking energy: -242.645 Base-Backbone interact. energy: -2.086 local terms energy: -250.961750 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -783.540928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.540928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.540928 (E_RNA) where: Base-Base interactions energy: -458.362 where: short stacking energy: -214.707 Base-Backbone interact. energy: -0.134 local terms energy: -244.044140 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -81.000 (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: 451 Temperature: 1.150000 Total energy: -699.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.685815 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -192.480 Base-Backbone interact. energy: 0.773 local terms energy: -216.151900 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -84.600 (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: 451 Temperature: 1.200000 Total energy: -698.521081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721081 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -184.211 Base-Backbone interact. energy: -0.426 local terms energy: -218.168553 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: -82.800 (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: 451 Temperature: 1.250000 Total energy: -583.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136770 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -132.315 Base-Backbone interact. energy: -1.857 local terms energy: -194.368885 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: -86.400 (S_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: 451 Temperature: 1.300000 Total energy: -599.589111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589111 (E_RNA) where: Base-Base interactions energy: -321.198 where: short stacking energy: -150.691 Base-Backbone interact. energy: 1.843 local terms energy: -199.233853 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: -81.000 (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: 451 Temperature: 1.350000 Total energy: -577.510472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110472 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -126.055 Base-Backbone interact. energy: 4.908 local terms energy: -187.422455 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -970.993240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.993240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.593240 (E_RNA) where: Base-Base interactions energy: -592.935 where: short stacking energy: -286.242 Base-Backbone interact. energy: -0.706 local terms energy: -290.952396 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -957.069033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.069033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.669033 (E_RNA) where: Base-Base interactions energy: -594.575 where: short stacking energy: -261.431 Base-Backbone interact. energy: -1.573 local terms energy: -283.520642 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -914.572669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.572669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.172669 (E_RNA) where: Base-Base interactions energy: -562.683 where: short stacking energy: -242.065 Base-Backbone interact. energy: -0.432 local terms energy: -265.057645 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -86.400 (S_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: 452 Temperature: 1.050000 Total energy: -892.850547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.850547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.450547 (E_RNA) where: Base-Base interactions energy: -546.458 where: short stacking energy: -231.074 Base-Backbone interact. energy: -1.479 local terms energy: -258.513935 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: -86.400 (S_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: 452 Temperature: 1.100000 Total energy: -752.196428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.196428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.596428 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -221.386 Base-Backbone interact. energy: -0.149 local terms energy: -228.186956 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: -84.600 (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: 452 Temperature: 1.150000 Total energy: -708.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.810982 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -196.359 Base-Backbone interact. energy: -1.498 local terms energy: -216.935319 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: -81.000 (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: 452 Temperature: 1.200000 Total energy: -678.054410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.054410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454410 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -168.162 Base-Backbone interact. energy: 1.987 local terms energy: -231.940357 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -84.600 (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: 452 Temperature: 1.250000 Total energy: -596.629215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229215 (E_RNA) where: Base-Base interactions energy: -315.289 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.468 local terms energy: -194.471534 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: -86.400 (S_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: 452 Temperature: 1.300000 Total energy: -639.309250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.309250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709250 (E_RNA) where: Base-Base interactions energy: -342.138 where: short stacking energy: -140.360 Base-Backbone interact. energy: -1.524 local terms energy: -211.047453 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: -84.600 (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: 452 Temperature: 1.350000 Total energy: -561.040649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440649 (E_RNA) where: Base-Base interactions energy: -306.063 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.983 local terms energy: -169.395174 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -996.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.080851 (E_RNA) where: Base-Base interactions energy: -609.702 where: short stacking energy: -285.958 Base-Backbone interact. energy: -0.406 local terms energy: -299.972366 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -85.806 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -973.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.543546 (E_RNA) where: Base-Base interactions energy: -602.779 where: short stacking energy: -282.824 Base-Backbone interact. energy: -0.446 local terms energy: -285.318702 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: -84.600 (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: 453 Temperature: 1.000000 Total energy: -917.186676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.186676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.786676 (E_RNA) where: Base-Base interactions energy: -555.112 where: short stacking energy: -258.628 Base-Backbone interact. energy: -0.274 local terms energy: -275.400280 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: -86.400 (S_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: 453 Temperature: 1.050000 Total energy: -886.229269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.229269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.829269 (E_RNA) where: Base-Base interactions energy: -550.491 where: short stacking energy: -237.596 Base-Backbone interact. energy: -1.325 local terms energy: -248.013240 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: -86.400 (S_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: 453 Temperature: 1.100000 Total energy: -789.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.148970 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -203.313 Base-Backbone interact. energy: -1.149 local terms energy: -246.579062 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -736.723989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.723989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.123989 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -189.662 Base-Backbone interact. energy: -0.658 local terms energy: -223.998079 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: -84.600 (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: 453 Temperature: 1.200000 Total energy: -680.376597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.376597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976597 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.851 local terms energy: -216.001052 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -639.369526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.369526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969526 (E_RNA) where: Base-Base interactions energy: -357.107 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.534 local terms energy: -195.328667 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -625.447683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.447683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647683 (E_RNA) where: Base-Base interactions energy: -333.245 where: short stacking energy: -154.039 Base-Backbone interact. energy: 0.794 local terms energy: -210.196578 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: -82.800 (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: 453 Temperature: 1.350000 Total energy: -588.449838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449838 (E_RNA) where: Base-Base interactions energy: -317.115 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.341 local terms energy: -189.994428 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -974.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.190926 (E_RNA) where: Base-Base interactions energy: -583.798 where: short stacking energy: -284.417 Base-Backbone interact. energy: -1.033 local terms energy: -303.360073 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -967.931668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.931668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.531668 (E_RNA) where: Base-Base interactions energy: -581.782 where: short stacking energy: -281.884 Base-Backbone interact. energy: -1.145 local terms energy: -298.604957 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -909.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.784159 (E_RNA) where: Base-Base interactions energy: -572.038 where: short stacking energy: -240.900 Base-Backbone interact. energy: -0.511 local terms energy: -252.235133 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: -84.600 (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: 454 Temperature: 1.050000 Total energy: -904.471332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.471332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.071332 (E_RNA) where: Base-Base interactions energy: -544.929 where: short stacking energy: -255.364 Base-Backbone interact. energy: 0.738 local terms energy: -273.880222 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: -86.400 (S_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: 454 Temperature: 1.100000 Total energy: -772.213889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.213889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.813889 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -208.390 Base-Backbone interact. energy: 0.402 local terms energy: -251.575486 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -738.308931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.308931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.908931 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -194.045 Base-Backbone interact. energy: -0.377 local terms energy: -233.762874 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -86.400 (S_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: 454 Temperature: 1.200000 Total energy: -696.015403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.015403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.415403 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -187.336 Base-Backbone interact. energy: -0.329 local terms energy: -203.419686 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: -84.600 (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: 454 Temperature: 1.250000 Total energy: -607.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823010 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -153.229 Base-Backbone interact. energy: -1.382 local terms energy: -196.828743 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: -82.800 (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: 454 Temperature: 1.300000 Total energy: -595.582566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782567 (E_RNA) where: Base-Base interactions energy: -306.965 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.168 local terms energy: -205.648882 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: -82.800 (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: 454 Temperature: 1.350000 Total energy: -560.754584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.754584 (E_RNA) where: Base-Base interactions energy: -282.688 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.722 local terms energy: -196.344219 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -986.491940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.491940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.891940 (E_RNA) where: Base-Base interactions energy: -598.209 where: short stacking energy: -285.368 Base-Backbone interact. energy: -1.072 local terms energy: -302.610405 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -83.854 Dist. restrs. and SS energy: -84.600 (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: 455 Temperature: 0.950000 Total energy: -941.727223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.727223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.127223 (E_RNA) where: Base-Base interactions energy: -573.233 where: short stacking energy: -247.372 Base-Backbone interact. energy: -0.219 local terms energy: -283.674701 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: -84.600 (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: 455 Temperature: 1.000000 Total energy: -898.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.921846 (E_RNA) where: Base-Base interactions energy: -560.295 where: short stacking energy: -254.005 Base-Backbone interact. energy: -0.074 local terms energy: -251.552538 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: -86.400 (S_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: 455 Temperature: 1.050000 Total energy: -883.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754494 (E_RNA) where: Base-Base interactions energy: -531.902 where: short stacking energy: -235.366 Base-Backbone interact. energy: -3.060 local terms energy: -263.791690 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -84.600 (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: 455 Temperature: 1.100000 Total energy: -792.230714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.230714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.830714 (E_RNA) where: Base-Base interactions energy: -459.052 where: short stacking energy: -218.523 Base-Backbone interact. energy: -0.708 local terms energy: -246.070572 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: -86.400 (S_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: 455 Temperature: 1.150000 Total energy: -721.000890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.000890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.400890 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.055 local terms energy: -237.187242 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -690.475270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.475270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875270 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -176.234 Base-Backbone interact. energy: 1.661 local terms energy: -223.587119 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -84.600 (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: 455 Temperature: 1.250000 Total energy: -641.370623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.370623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570623 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -155.296 Base-Backbone interact. energy: 2.142 local terms energy: -195.813326 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: -82.800 (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: 455 Temperature: 1.300000 Total energy: -564.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.354969 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -123.354 Base-Backbone interact. energy: 1.399 local terms energy: -183.705843 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -565.872698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.272698 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -125.358 Base-Backbone interact. energy: -2.556 local terms energy: -181.247601 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -978.255797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.255797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.655797 (E_RNA) where: Base-Base interactions energy: -589.939 where: short stacking energy: -288.472 Base-Backbone interact. energy: 0.160 local terms energy: -303.876316 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -91.187 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -960.194592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.194592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.794592 (E_RNA) where: Base-Base interactions energy: -582.532 where: short stacking energy: -269.812 Base-Backbone interact. energy: -0.411 local terms energy: -290.851729 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -80.294 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -894.083559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.083559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.683559 (E_RNA) where: Base-Base interactions energy: -543.482 where: short stacking energy: -242.947 Base-Backbone interact. energy: -0.248 local terms energy: -263.954102 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -86.400 (S_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: 456 Temperature: 1.050000 Total energy: -871.594846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.594846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.194846 (E_RNA) where: Base-Base interactions energy: -526.783 where: short stacking energy: -237.045 Base-Backbone interact. energy: -2.800 local terms energy: -255.611952 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -86.400 (S_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: 456 Temperature: 1.100000 Total energy: -797.662049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.662049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.262049 (E_RNA) where: Base-Base interactions energy: -476.605 where: short stacking energy: -225.320 Base-Backbone interact. energy: 2.126 local terms energy: -236.782684 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -86.400 (S_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: 456 Temperature: 1.150000 Total energy: -714.147334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.147334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.747334 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -168.875 Base-Backbone interact. energy: -1.039 local terms energy: -238.386450 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -702.549689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.549689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.149689 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -182.610 Base-Backbone interact. energy: 0.725 local terms energy: -211.670667 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -619.097961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297961 (E_RNA) where: Base-Base interactions energy: -325.764 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.140 local terms energy: -210.393378 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: -82.800 (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: 456 Temperature: 1.300000 Total energy: -578.193338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593338 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.415 local terms energy: -169.325664 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: -84.600 (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: 456 Temperature: 1.350000 Total energy: -533.085329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685329 (E_RNA) where: Base-Base interactions energy: -274.102 where: short stacking energy: -113.517 Base-Backbone interact. energy: -1.758 local terms energy: -170.825132 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -968.471375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.471375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.071375 (E_RNA) where: Base-Base interactions energy: -572.934 where: short stacking energy: -271.642 Base-Backbone interact. energy: -1.124 local terms energy: -308.013915 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: -86.400 (S_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: 457 Temperature: 0.950000 Total energy: -962.649595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.649595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.249595 (E_RNA) where: Base-Base interactions energy: -575.631 where: short stacking energy: -275.070 Base-Backbone interact. energy: 0.684 local terms energy: -301.302745 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -84.115 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -895.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.889838 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -242.095 Base-Backbone interact. energy: -0.256 local terms energy: -261.037791 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -86.400 (S_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: 457 Temperature: 1.050000 Total energy: -891.162812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.162812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.362812 (E_RNA) where: Base-Base interactions energy: -537.875 where: short stacking energy: -248.623 Base-Backbone interact. energy: 3.198 local terms energy: -273.686027 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -81.147 Dist. restrs. and SS energy: -82.800 (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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -793.906782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.906782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.306782 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -224.640 Base-Backbone interact. energy: -0.487 local terms energy: -248.943931 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -711.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.019129 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -197.559 Base-Backbone interact. energy: -0.347 local terms energy: -234.046058 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -86.400 (S_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: 457 Temperature: 1.200000 Total energy: -699.883549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.883549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483549 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -194.429 Base-Backbone interact. energy: -0.885 local terms energy: -210.382277 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: -86.400 (S_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: -590.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058284 (E_RNA) where: Base-Base interactions energy: -316.639 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.292 local terms energy: -187.127206 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -609.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392156 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.526 local terms energy: -188.006307 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: -79.200 (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: 457 Temperature: 1.350000 Total energy: -542.820867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.820867 (E_RNA) where: Base-Base interactions energy: -297.051 where: short stacking energy: -122.708 Base-Backbone interact. energy: 1.849 local terms energy: -166.618836 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -980.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.988621 (E_RNA) where: Base-Base interactions energy: -615.730 where: short stacking energy: -280.012 Base-Backbone interact. energy: -0.485 local terms energy: -277.773639 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -958.691648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.691648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.291648 (E_RNA) where: Base-Base interactions energy: -590.165 where: short stacking energy: -272.818 Base-Backbone interact. energy: -0.169 local terms energy: -281.957715 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -84.276 Dist. restrs. and SS energy: -86.400 (S_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: 458 Temperature: 1.000000 Total energy: -896.744923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.744923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.944923 (E_RNA) where: Base-Base interactions energy: -543.522 where: short stacking energy: -259.829 Base-Backbone interact. energy: -1.050 local terms energy: -269.372177 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -82.800 (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: 458 Temperature: 1.050000 Total energy: -862.416565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.416565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.016565 (E_RNA) where: Base-Base interactions energy: -517.918 where: short stacking energy: -230.686 Base-Backbone interact. energy: -0.216 local terms energy: -257.882563 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: -86.400 (S_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: 458 Temperature: 1.100000 Total energy: -777.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.689023 (E_RNA) where: Base-Base interactions energy: -460.956 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.001 local terms energy: -231.731625 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -695.462735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.462735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662735 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -176.940 Base-Backbone interact. energy: -1.140 local terms energy: -230.593284 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: -82.800 (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: 458 Temperature: 1.200000 Total energy: -698.736985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.736985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136985 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.696 local terms energy: -229.974495 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -84.600 (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: -593.991521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.391521 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -135.807 Base-Backbone interact. energy: 1.783 local terms energy: -200.497814 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: -84.600 (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: 458 Temperature: 1.300000 Total energy: -556.967999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.567999 (E_RNA) where: Base-Base interactions energy: -287.287 where: short stacking energy: -115.811 Base-Backbone interact. energy: -1.936 local terms energy: -181.345125 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: -86.400 (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: 458 Temperature: 1.350000 Total energy: -589.930605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330605 (E_RNA) where: Base-Base interactions energy: -322.295 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.570 local terms energy: -182.465544 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -973.457787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.457787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.857787 (E_RNA) where: Base-Base interactions energy: -595.063 where: short stacking energy: -283.334 Base-Backbone interact. energy: 1.850 local terms energy: -295.645055 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -81.114 Dist. restrs. and SS energy: -84.600 (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: 459 Temperature: 0.950000 Total energy: -935.747014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.747014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.347014 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -264.712 Base-Backbone interact. energy: -1.346 local terms energy: -281.494617 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: -86.400 (S_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: 459 Temperature: 1.000000 Total energy: -912.265774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.265774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.865774 (E_RNA) where: Base-Base interactions energy: -545.400 where: short stacking energy: -257.545 Base-Backbone interact. energy: -0.210 local terms energy: -280.256253 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: -86.400 (S_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: 459 Temperature: 1.050000 Total energy: -842.322032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.322032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.722032 (E_RNA) where: Base-Base interactions energy: -503.903 where: short stacking energy: -224.720 Base-Backbone interact. energy: -0.690 local terms energy: -253.129185 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: -84.600 (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: 459 Temperature: 1.100000 Total energy: -787.285429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.285429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.685429 (E_RNA) where: Base-Base interactions energy: -463.637 where: short stacking energy: -191.928 Base-Backbone interact. energy: 3.166 local terms energy: -242.214319 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -690.426156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026156 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -184.811 Base-Backbone interact. energy: -1.011 local terms energy: -217.832713 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -86.400 (S_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: 459 Temperature: 1.200000 Total energy: -690.976634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376634 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -166.636 Base-Backbone interact. energy: -1.084 local terms energy: -223.978390 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: -84.600 (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: 459 Temperature: 1.250000 Total energy: -619.464220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.464220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.864220 (E_RNA) where: Base-Base interactions energy: -316.085 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.261 local terms energy: -218.518270 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: -84.600 (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: 459 Temperature: 1.300000 Total energy: -578.288609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888609 (E_RNA) where: Base-Base interactions energy: -298.764 where: short stacking energy: -129.315 Base-Backbone interact. energy: 2.463 local terms energy: -195.587720 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: -86.400 (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: 459 Temperature: 1.350000 Total energy: -562.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509391 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.540 local terms energy: -171.904185 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -972.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.854987 (E_RNA) where: Base-Base interactions energy: -595.216 where: short stacking energy: -265.781 Base-Backbone interact. energy: -1.529 local terms energy: -289.110434 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: -86.400 (S_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: 460 Temperature: 0.950000 Total energy: -953.405055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.405055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.005055 (E_RNA) where: Base-Base interactions energy: -588.357 where: short stacking energy: -274.478 Base-Backbone interact. energy: -1.382 local terms energy: -277.266482 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: -86.400 (S_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: 460 Temperature: 1.000000 Total energy: -920.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027981 (E_RNA) where: Base-Base interactions energy: -555.985 where: short stacking energy: -258.544 Base-Backbone interact. energy: -0.728 local terms energy: -277.315007 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -74.388 Dist. restrs. and SS energy: -86.400 (S_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: 460 Temperature: 1.050000 Total energy: -854.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.387287 (E_RNA) where: Base-Base interactions energy: -518.524 where: short stacking energy: -235.831 Base-Backbone interact. energy: -1.464 local terms energy: -250.399509 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: -84.600 (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: 460 Temperature: 1.100000 Total energy: -805.842732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.842732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.442732 (E_RNA) where: Base-Base interactions energy: -469.388 where: short stacking energy: -220.435 Base-Backbone interact. energy: 3.130 local terms energy: -253.184530 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -689.293263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.293263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493263 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -170.874 Base-Backbone interact. energy: 3.725 local terms energy: -225.781243 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: -82.800 (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: 460 Temperature: 1.200000 Total energy: -695.256738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.256738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.456738 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -200.941 Base-Backbone interact. energy: -0.764 local terms energy: -214.533302 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: -82.800 (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: 460 Temperature: 1.250000 Total energy: -592.294892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894892 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.388 local terms energy: -183.418750 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -623.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236433 (E_RNA) where: Base-Base interactions energy: -324.458 where: short stacking energy: -161.317 Base-Backbone interact. energy: 2.772 local terms energy: -222.549519 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: -79.200 (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: 460 Temperature: 1.350000 Total energy: -553.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863320 (E_RNA) where: Base-Base interactions energy: -294.171 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.974 local terms energy: -171.718245 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -978.028387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.028387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.628387 (E_RNA) where: Base-Base interactions energy: -598.356 where: short stacking energy: -279.665 Base-Backbone interact. energy: -1.401 local terms energy: -291.871154 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -935.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.360035 (E_RNA) where: Base-Base interactions energy: -563.414 where: short stacking energy: -259.580 Base-Backbone interact. energy: 2.414 local terms energy: -290.360285 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -932.809206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.809206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.409206 (E_RNA) where: Base-Base interactions energy: -557.966 where: short stacking energy: -252.670 Base-Backbone interact. energy: -0.566 local terms energy: -287.877551 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -77.299 Dist. restrs. and SS energy: -86.400 (S_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: 461 Temperature: 1.050000 Total energy: -860.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.364942 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -238.884 Base-Backbone interact. energy: -0.241 local terms energy: -258.345687 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: -84.600 (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: 461 Temperature: 1.100000 Total energy: -806.643495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.643495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.243495 (E_RNA) where: Base-Base interactions energy: -485.406 where: short stacking energy: -225.429 Base-Backbone interact. energy: 0.599 local terms energy: -235.437022 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -700.806958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.806958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.206958 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -181.389 Base-Backbone interact. energy: -1.359 local terms energy: -229.986007 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: -84.600 (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: 461 Temperature: 1.200000 Total energy: -637.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428670 (E_RNA) where: Base-Base interactions energy: -345.633 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.733 local terms energy: -210.063271 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: -81.000 (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: 461 Temperature: 1.250000 Total energy: -625.656923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656923 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -150.919 Base-Backbone interact. energy: -1.190 local terms energy: -201.856080 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -81.000 (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: 461 Temperature: 1.300000 Total energy: -574.895758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.895758 (E_RNA) where: Base-Base interactions energy: -314.348 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.458 local terms energy: -179.090139 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: -81.000 (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: 461 Temperature: 1.350000 Total energy: -584.368825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968825 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -142.449 Base-Backbone interact. energy: 0.234 local terms energy: -202.069135 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -995.098083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.098083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.698083 (E_RNA) where: Base-Base interactions energy: -600.183 where: short stacking energy: -288.245 Base-Backbone interact. energy: -1.170 local terms energy: -307.345120 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: -86.400 (S_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: 462 Temperature: 0.950000 Total energy: -928.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.272799 (E_RNA) where: Base-Base interactions energy: -556.310 where: short stacking energy: -252.292 Base-Backbone interact. energy: -0.475 local terms energy: -285.488063 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: -86.400 (S_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: 462 Temperature: 1.000000 Total energy: -915.735660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.735660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.335660 (E_RNA) where: Base-Base interactions energy: -554.093 where: short stacking energy: -260.553 Base-Backbone interact. energy: -0.696 local terms energy: -274.545952 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: -86.400 (S_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: 462 Temperature: 1.050000 Total energy: -881.281662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.881662 (E_RNA) where: Base-Base interactions energy: -524.837 where: short stacking energy: -257.784 Base-Backbone interact. energy: 4.352 local terms energy: -274.397291 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -794.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.509221 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -216.485 Base-Backbone interact. energy: -2.246 local terms energy: -239.580761 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -696.978280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.978280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.178280 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -186.059 Base-Backbone interact. energy: 0.259 local terms energy: -222.099804 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: -82.800 (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: 462 Temperature: 1.200000 Total energy: -641.364317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.364317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964317 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.145 local terms energy: -196.506438 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -599.476464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676464 (E_RNA) where: Base-Base interactions energy: -326.768 where: short stacking energy: -141.147 Base-Backbone interact. energy: 3.322 local terms energy: -193.229752 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -82.800 (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: 462 Temperature: 1.300000 Total energy: -628.588814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788814 (E_RNA) where: Base-Base interactions energy: -349.008 where: short stacking energy: -168.898 Base-Backbone interact. energy: 3.615 local terms energy: -200.395730 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: -82.800 (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: 462 Temperature: 1.350000 Total energy: -560.298539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.698539 (E_RNA) where: Base-Base interactions energy: -296.524 where: short stacking energy: -136.437 Base-Backbone interact. energy: 0.614 local terms energy: -179.788400 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -973.035541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.035541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.435541 (E_RNA) where: Base-Base interactions energy: -598.125 where: short stacking energy: -271.774 Base-Backbone interact. energy: -0.015 local terms energy: -290.295645 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: -84.600 (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: 463 Temperature: 0.950000 Total energy: -940.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.979321 (E_RNA) where: Base-Base interactions energy: -575.389 where: short stacking energy: -254.707 Base-Backbone interact. energy: 0.156 local terms energy: -278.746206 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -941.933303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.933303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.533303 (E_RNA) where: Base-Base interactions energy: -584.120 where: short stacking energy: -276.265 Base-Backbone interact. energy: 0.825 local terms energy: -272.237920 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: -86.400 (S_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: 463 Temperature: 1.050000 Total energy: -891.178935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.178935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.578935 (E_RNA) where: Base-Base interactions energy: -536.005 where: short stacking energy: -248.115 Base-Backbone interact. energy: -0.448 local terms energy: -270.126143 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: -84.600 (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: 463 Temperature: 1.100000 Total energy: -798.581329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.581329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.981329 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -208.073 Base-Backbone interact. energy: -1.845 local terms energy: -238.823101 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -742.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.554767 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.770 local terms energy: -231.840733 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -662.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940499 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -194.385 Base-Backbone interact. energy: -0.029 local terms energy: -226.459154 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -614.521952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.921952 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -157.670 Base-Backbone interact. energy: -1.070 local terms energy: -198.044579 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: -84.600 (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: 463 Temperature: 1.300000 Total energy: -590.984156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584156 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -135.919 Base-Backbone interact. energy: 4.104 local terms energy: -198.767641 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: -86.400 (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: 463 Temperature: 1.350000 Total energy: -570.396216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396216 (E_RNA) where: Base-Base interactions energy: -285.875 where: short stacking energy: -139.064 Base-Backbone interact. energy: 0.842 local terms energy: -204.363396 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -973.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.917807 (E_RNA) where: Base-Base interactions energy: -585.108 where: short stacking energy: -273.714 Base-Backbone interact. energy: -0.008 local terms energy: -301.801907 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: -86.400 (S_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: 464 Temperature: 0.950000 Total energy: -917.669117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.669117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.269117 (E_RNA) where: Base-Base interactions energy: -560.436 where: short stacking energy: -244.516 Base-Backbone interact. energy: -0.262 local terms energy: -270.571545 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -949.629939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.629939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.229939 (E_RNA) where: Base-Base interactions energy: -585.780 where: short stacking energy: -269.970 Base-Backbone interact. energy: 0.747 local terms energy: -278.196412 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: -86.400 (S_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: 464 Temperature: 1.050000 Total energy: -889.264620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.264620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.864620 (E_RNA) where: Base-Base interactions energy: -532.370 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.727 local terms energy: -269.768066 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -86.400 (S_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: 464 Temperature: 1.100000 Total energy: -759.139754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.539754 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -196.899 Base-Backbone interact. energy: -0.738 local terms energy: -228.083556 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -750.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.370041 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -198.785 Base-Backbone interact. energy: 0.581 local terms energy: -232.554861 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -639.639755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.639755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039755 (E_RNA) where: Base-Base interactions energy: -338.629 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.983 local terms energy: -215.427167 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: -84.600 (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: 464 Temperature: 1.250000 Total energy: -613.827483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.027483 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -155.650 Base-Backbone interact. energy: 0.251 local terms energy: -201.965176 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: -82.800 (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: 464 Temperature: 1.300000 Total energy: -588.795686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195686 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.393 local terms energy: -169.271615 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: -84.600 (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: 464 Temperature: 1.350000 Total energy: -574.717000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917000 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.213 local terms energy: -190.357059 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -975.090334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.090334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.490334 (E_RNA) where: Base-Base interactions energy: -584.916 where: short stacking energy: -279.306 Base-Backbone interact. energy: 0.541 local terms energy: -306.115845 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -963.763019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.163019 (E_RNA) where: Base-Base interactions energy: -573.021 where: short stacking energy: -281.048 Base-Backbone interact. energy: -0.455 local terms energy: -305.686182 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -928.585454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.585454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.985454 (E_RNA) where: Base-Base interactions energy: -570.052 where: short stacking energy: -270.503 Base-Backbone interact. energy: -0.902 local terms energy: -273.031823 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: -84.600 (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: 465 Temperature: 1.050000 Total energy: -889.221095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.221095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.821095 (E_RNA) where: Base-Base interactions energy: -523.311 where: short stacking energy: -260.013 Base-Backbone interact. energy: -0.719 local terms energy: -278.790890 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -86.400 (S_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: 465 Temperature: 1.100000 Total energy: -796.852169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.852169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.852169 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -216.837 Base-Backbone interact. energy: 0.097 local terms energy: -251.832603 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -81.000 (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: 465 Temperature: 1.150000 Total energy: -719.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.606484 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -207.530 Base-Backbone interact. energy: -0.448 local terms energy: -224.240398 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -723.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.125418 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -186.845 Base-Backbone interact. energy: -1.231 local terms energy: -241.397912 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -625.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685992 (E_RNA) where: Base-Base interactions energy: -348.060 where: short stacking energy: -164.282 Base-Backbone interact. energy: 0.199 local terms energy: -192.824955 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: -84.600 (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: 465 Temperature: 1.300000 Total energy: -587.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300134 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.821 local terms energy: -177.639878 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: -84.600 (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: 465 Temperature: 1.350000 Total energy: -573.345336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.945336 (E_RNA) where: Base-Base interactions energy: -297.063 where: short stacking energy: -142.026 Base-Backbone interact. energy: 2.733 local terms energy: -192.615631 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -978.737242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.737242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.337242 (E_RNA) where: Base-Base interactions energy: -593.540 where: short stacking energy: -290.372 Base-Backbone interact. energy: -1.099 local terms energy: -297.698062 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: -86.400 (S_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: 466 Temperature: 0.950000 Total energy: -949.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.072420 (E_RNA) where: Base-Base interactions energy: -596.431 where: short stacking energy: -258.191 Base-Backbone interact. energy: -2.373 local terms energy: -269.269158 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: -81.000 (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: 466 Temperature: 1.000000 Total energy: -926.538109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.538109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.138109 (E_RNA) where: Base-Base interactions energy: -559.417 where: short stacking energy: -271.626 Base-Backbone interact. energy: -1.348 local terms energy: -279.373129 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -86.400 (S_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: 466 Temperature: 1.050000 Total energy: -887.069226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.069226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.469226 (E_RNA) where: Base-Base interactions energy: -547.928 where: short stacking energy: -245.553 Base-Backbone interact. energy: 1.879 local terms energy: -256.420248 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -67.758 Dist. restrs. and SS energy: -84.600 (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: 466 Temperature: 1.100000 Total energy: -783.175699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.175699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.775699 (E_RNA) where: Base-Base interactions energy: -470.218 where: short stacking energy: -212.703 Base-Backbone interact. energy: 2.642 local terms energy: -229.199697 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -692.398116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998116 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.046 local terms energy: -233.654336 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -758.390515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.390515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.990515 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -213.257 Base-Backbone interact. energy: -1.256 local terms energy: -237.311532 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -657.127000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.127000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727000 (E_RNA) where: Base-Base interactions energy: -365.199 where: short stacking energy: -186.543 Base-Backbone interact. energy: -0.428 local terms energy: -205.099517 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -590.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220117 (E_RNA) where: Base-Base interactions energy: -315.030 where: short stacking energy: -133.649 Base-Backbone interact. energy: 3.093 local terms energy: -195.283798 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -573.327857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527857 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -142.126 Base-Backbone interact. energy: 0.237 local terms energy: -170.919388 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -982.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.204600 (E_RNA) where: Base-Base interactions energy: -604.309 where: short stacking energy: -287.583 Base-Backbone interact. energy: -0.088 local terms energy: -293.808236 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -86.521 Dist. restrs. and SS energy: -84.600 (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: 467 Temperature: 0.950000 Total energy: -945.672562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.672562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.272562 (E_RNA) where: Base-Base interactions energy: -580.321 where: short stacking energy: -255.042 Base-Backbone interact. energy: -1.854 local terms energy: -277.097580 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -86.400 (S_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: 467 Temperature: 1.000000 Total energy: -939.671814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.671814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.271814 (E_RNA) where: Base-Base interactions energy: -582.792 where: short stacking energy: -268.242 Base-Backbone interact. energy: -1.400 local terms energy: -269.079526 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: -86.400 (S_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: 467 Temperature: 1.050000 Total energy: -901.662714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.662714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.662714 (E_RNA) where: Base-Base interactions energy: -543.811 where: short stacking energy: -257.319 Base-Backbone interact. energy: 0.072 local terms energy: -276.923689 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -805.247361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.247361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.647361 (E_RNA) where: Base-Base interactions energy: -483.759 where: short stacking energy: -224.423 Base-Backbone interact. energy: -1.864 local terms energy: -235.024336 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -743.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.697611 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -208.383 Base-Backbone interact. energy: -1.017 local terms energy: -234.564100 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: -82.800 (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: 467 Temperature: 1.200000 Total energy: -674.937057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.937057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.537057 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.006 local terms energy: -213.607534 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -632.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362643 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.135 local terms energy: -213.862090 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: -84.600 (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: 467 Temperature: 1.300000 Total energy: -567.811188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011188 (E_RNA) where: Base-Base interactions energy: -277.385 where: short stacking energy: -119.236 Base-Backbone interact. energy: 0.012 local terms energy: -207.638553 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -583.886299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286299 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.773 local terms energy: -173.300818 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1000.435307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.435307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.035307 (E_RNA) where: Base-Base interactions energy: -607.160 where: short stacking energy: -298.862 Base-Backbone interact. energy: -0.199 local terms energy: -306.676599 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -939.779102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.979102 (E_RNA) where: Base-Base interactions energy: -565.523 where: short stacking energy: -260.022 Base-Backbone interact. energy: -0.702 local terms energy: -290.753468 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: -82.800 (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: 468 Temperature: 1.000000 Total energy: -935.754396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.754396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.354396 (E_RNA) where: Base-Base interactions energy: -574.195 where: short stacking energy: -272.787 Base-Backbone interact. energy: -0.987 local terms energy: -274.171901 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -86.400 (S_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: 468 Temperature: 1.050000 Total energy: -929.149399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.149399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.349399 (E_RNA) where: Base-Base interactions energy: -575.412 where: short stacking energy: -264.169 Base-Backbone interact. energy: -0.148 local terms energy: -270.789265 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -82.800 (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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -799.785351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.785351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.185351 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -214.217 Base-Backbone interact. energy: -2.232 local terms energy: -243.626711 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -749.884121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.884121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.284121 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.530 local terms energy: -227.844699 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: -84.600 (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: 468 Temperature: 1.200000 Total energy: -686.150460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.150460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350460 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.388 local terms energy: -220.664682 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -82.800 (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: 468 Temperature: 1.250000 Total energy: -659.566391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.566391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166391 (E_RNA) where: Base-Base interactions energy: -364.705 where: short stacking energy: -175.150 Base-Backbone interact. energy: 0.251 local terms energy: -208.712461 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -617.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634381 (E_RNA) where: Base-Base interactions energy: -309.557 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.043 local terms energy: -221.034941 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: -86.400 (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: 468 Temperature: 1.350000 Total energy: -579.103945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103945 (E_RNA) where: Base-Base interactions energy: -310.292 where: short stacking energy: -138.531 Base-Backbone interact. energy: 2.242 local terms energy: -190.054084 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -987.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.616898 (E_RNA) where: Base-Base interactions energy: -602.901 where: short stacking energy: -288.365 Base-Backbone interact. energy: -0.505 local terms energy: -297.211096 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -930.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.375377 (E_RNA) where: Base-Base interactions energy: -559.812 where: short stacking energy: -258.963 Base-Backbone interact. energy: 0.606 local terms energy: -285.169240 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -925.808723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.808723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.408723 (E_RNA) where: Base-Base interactions energy: -560.227 where: short stacking energy: -267.314 Base-Backbone interact. energy: -0.170 local terms energy: -279.011695 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: -86.400 (S_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: 469 Temperature: 1.050000 Total energy: -937.283488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.283488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683488 (E_RNA) where: Base-Base interactions energy: -574.740 where: short stacking energy: -259.899 Base-Backbone interact. energy: -0.865 local terms energy: -277.078711 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -83.558 Dist. restrs. and SS energy: -84.600 (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: 469 Temperature: 1.100000 Total energy: -799.911002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.911002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.111002 (E_RNA) where: Base-Base interactions energy: -469.256 where: short stacking energy: -226.170 Base-Backbone interact. energy: -1.374 local terms energy: -246.480392 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -727.828422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.828422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.228422 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.718 local terms energy: -235.791708 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: -84.600 (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: -699.379252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979252 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -206.311 Base-Backbone interact. energy: -0.651 local terms energy: -219.452115 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -615.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932112 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -173.406 Base-Backbone interact. energy: 1.166 local terms energy: -185.874723 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: -84.600 (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: 469 Temperature: 1.300000 Total energy: -606.433256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033256 (E_RNA) where: Base-Base interactions energy: -320.870 where: short stacking energy: -152.691 Base-Backbone interact. energy: 0.417 local terms energy: -199.580634 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: -86.400 (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: 469 Temperature: 1.350000 Total energy: -579.195718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595718 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.426 local terms energy: -177.922824 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -975.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.158933 (E_RNA) where: Base-Base interactions energy: -596.138 where: short stacking energy: -293.732 Base-Backbone interact. energy: -0.200 local terms energy: -292.821366 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -90.328 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -963.041842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.041842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.641842 (E_RNA) where: Base-Base interactions energy: -575.196 where: short stacking energy: -259.301 Base-Backbone interact. energy: -0.885 local terms energy: -300.561258 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: -86.400 (S_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: 470 Temperature: 1.000000 Total energy: -930.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.131198 (E_RNA) where: Base-Base interactions energy: -572.317 where: short stacking energy: -262.967 Base-Backbone interact. energy: 3.021 local terms energy: -274.834963 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -86.400 (S_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: 470 Temperature: 1.050000 Total energy: -894.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.102321 (E_RNA) where: Base-Base interactions energy: -527.561 where: short stacking energy: -251.389 Base-Backbone interact. energy: -0.201 local terms energy: -282.339699 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: -84.600 (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: 470 Temperature: 1.100000 Total energy: -811.752005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.752005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.152005 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -217.071 Base-Backbone interact. energy: -1.077 local terms energy: -243.128421 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -748.384845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.384845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.584845 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -184.631 Base-Backbone interact. energy: -1.905 local terms energy: -243.679467 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -82.800 (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: 470 Temperature: 1.200000 Total energy: -715.046400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.046400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.646400 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -187.141 Base-Backbone interact. energy: -0.982 local terms energy: -237.182397 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -611.739374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.139374 (E_RNA) where: Base-Base interactions energy: -324.019 where: short stacking energy: -155.269 Base-Backbone interact. energy: -1.236 local terms energy: -201.884684 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -84.600 (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: 470 Temperature: 1.300000 Total energy: -571.545027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.745027 (E_RNA) where: Base-Base interactions energy: -304.639 where: short stacking energy: -141.944 Base-Backbone interact. energy: 4.417 local terms energy: -188.522977 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -568.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.126242 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.836 local terms energy: -152.398967 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -979.440994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.440994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.040994 (E_RNA) where: Base-Base interactions energy: -587.341 where: short stacking energy: -282.905 Base-Backbone interact. energy: -0.726 local terms energy: -304.974465 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -946.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.991860 (E_RNA) where: Base-Base interactions energy: -571.885 where: short stacking energy: -268.926 Base-Backbone interact. energy: -0.349 local terms energy: -289.757369 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -916.144223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.144223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.544223 (E_RNA) where: Base-Base interactions energy: -568.754 where: short stacking energy: -260.195 Base-Backbone interact. energy: -3.019 local terms energy: -259.771606 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -84.600 (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: 471 Temperature: 1.050000 Total energy: -897.769705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.769705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.969705 (E_RNA) where: Base-Base interactions energy: -545.943 where: short stacking energy: -269.956 Base-Backbone interact. energy: -2.420 local terms energy: -266.606364 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: -82.800 (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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -771.843300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.843300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.243300 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -219.575 Base-Backbone interact. energy: 1.216 local terms energy: -244.679257 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -84.600 (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: 471 Temperature: 1.150000 Total energy: -706.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.063858 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -194.350 Base-Backbone interact. energy: 1.082 local terms energy: -216.813150 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -699.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.133157 (E_RNA) where: Base-Base interactions energy: -387.393 where: short stacking energy: -171.703 Base-Backbone interact. energy: 1.042 local terms energy: -228.781909 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: -84.600 (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: 471 Temperature: 1.250000 Total energy: -652.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403219 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.745 local terms energy: -201.697807 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: -84.600 (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: 471 Temperature: 1.300000 Total energy: -593.963331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563331 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -146.049 Base-Backbone interact. energy: 1.249 local terms energy: -197.456935 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: -86.400 (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: 471 Temperature: 1.350000 Total energy: -569.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535855 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -145.062 Base-Backbone interact. energy: -1.559 local terms energy: -185.168884 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -998.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.101716 (E_RNA) where: Base-Base interactions energy: -612.748 where: short stacking energy: -287.327 Base-Backbone interact. energy: -0.930 local terms energy: -300.423354 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: -84.600 (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: 472 Temperature: 0.950000 Total energy: -959.802202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.802202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.002202 (E_RNA) where: Base-Base interactions energy: -586.479 where: short stacking energy: -278.991 Base-Backbone interact. energy: -0.806 local terms energy: -289.716960 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -927.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.330219 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -259.174 Base-Backbone interact. energy: -2.082 local terms energy: -272.577178 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: -86.400 (S_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: 472 Temperature: 1.050000 Total energy: -885.893605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.893605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.093605 (E_RNA) where: Base-Base interactions energy: -540.580 where: short stacking energy: -262.534 Base-Backbone interact. energy: -0.603 local terms energy: -261.910326 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -82.800 (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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -812.399535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.399535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.799535 (E_RNA) where: Base-Base interactions energy: -472.714 where: short stacking energy: -222.201 Base-Backbone interact. energy: -0.793 local terms energy: -254.293393 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -84.600 (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: 472 Temperature: 1.150000 Total energy: -729.186678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.186678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.586678 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -212.375 Base-Backbone interact. energy: 1.426 local terms energy: -234.089357 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -727.619886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.219886 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.166 local terms energy: -221.622083 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -700.216398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.216398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.216398 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -195.523 Base-Backbone interact. energy: -0.491 local terms energy: -208.602312 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: -81.000 (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: 472 Temperature: 1.300000 Total energy: -608.834013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434013 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.313 local terms energy: -207.821675 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: -86.400 (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: 472 Temperature: 1.350000 Total energy: -562.509141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509141 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -133.661 Base-Backbone interact. energy: 1.747 local terms energy: -165.021791 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -983.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.485293 (E_RNA) where: Base-Base interactions energy: -598.911 where: short stacking energy: -290.991 Base-Backbone interact. energy: -0.465 local terms energy: -298.109357 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: -86.400 (S_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: 473 Temperature: 0.950000 Total energy: -982.294152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.294152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.894152 (E_RNA) where: Base-Base interactions energy: -609.720 where: short stacking energy: -297.501 Base-Backbone interact. energy: 0.743 local terms energy: -286.916832 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -81.447 Dist. restrs. and SS energy: -86.400 (S_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: 473 Temperature: 1.000000 Total energy: -932.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.518358 (E_RNA) where: Base-Base interactions energy: -573.827 where: short stacking energy: -273.445 Base-Backbone interact. energy: -1.488 local terms energy: -271.202608 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -80.330 Dist. restrs. and SS energy: -86.400 (S_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: 473 Temperature: 1.050000 Total energy: -873.837598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.837598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.437598 (E_RNA) where: Base-Base interactions energy: -518.533 where: short stacking energy: -229.733 Base-Backbone interact. energy: -0.204 local terms energy: -268.699926 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -813.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351839 (E_RNA) where: Base-Base interactions energy: -474.940 where: short stacking energy: -205.856 Base-Backbone interact. energy: 0.864 local terms energy: -253.275878 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -768.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.616680 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -177.976 Base-Backbone interact. energy: 0.105 local terms energy: -233.056284 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -84.600 (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: 473 Temperature: 1.200000 Total energy: -686.237371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.237371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437371 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.245 local terms energy: -226.088225 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -643.996078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.996078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596078 (E_RNA) where: Base-Base interactions energy: -346.879 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.185 local terms energy: -210.531754 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: -86.400 (S_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: 473 Temperature: 1.300000 Total energy: -652.651164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.651164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051164 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -157.829 Base-Backbone interact. energy: -1.240 local terms energy: -211.664788 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -84.600 (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: 473 Temperature: 1.350000 Total energy: -569.972746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372746 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.902 local terms energy: -180.710805 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -999.603892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.603892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.203892 (E_RNA) where: Base-Base interactions energy: -600.376 where: short stacking energy: -287.507 Base-Backbone interact. energy: -2.771 local terms energy: -310.056744 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: -86.400 (S_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: 474 Temperature: 0.950000 Total energy: -961.268470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.268470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.668470 (E_RNA) where: Base-Base interactions energy: -580.989 where: short stacking energy: -283.776 Base-Backbone interact. energy: -1.321 local terms energy: -294.358313 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -90.696 Dist. restrs. and SS energy: -84.600 (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: 474 Temperature: 1.000000 Total energy: -884.245091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.245091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.845091 (E_RNA) where: Base-Base interactions energy: -530.422 where: short stacking energy: -252.715 Base-Backbone interact. energy: -0.340 local terms energy: -267.082654 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -86.400 (S_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: 474 Temperature: 1.050000 Total energy: -896.879821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.879821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.479821 (E_RNA) where: Base-Base interactions energy: -531.861 where: short stacking energy: -247.353 Base-Backbone interact. energy: -1.861 local terms energy: -276.757451 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -796.773474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.373474 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -229.844 Base-Backbone interact. energy: -0.851 local terms energy: -239.275722 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -744.653958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.653958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.853958 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -190.166 Base-Backbone interact. energy: -1.157 local terms energy: -244.812794 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -673.231989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631989 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.385 local terms energy: -196.065521 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -84.600 (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: 474 Temperature: 1.250000 Total energy: -661.530742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.530742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130742 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.094 local terms energy: -223.378086 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -615.331410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731410 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -138.339 Base-Backbone interact. energy: -1.066 local terms energy: -194.916067 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: -84.600 (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: 474 Temperature: 1.350000 Total energy: -569.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235217 (E_RNA) where: Base-Base interactions energy: -295.505 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.781 local terms energy: -191.948889 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1006.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.608647 (E_RNA) where: Base-Base interactions energy: -614.919 where: short stacking energy: -281.337 Base-Backbone interact. energy: -1.229 local terms energy: -303.460673 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -971.464272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.464272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.064272 (E_RNA) where: Base-Base interactions energy: -587.767 where: short stacking energy: -283.409 Base-Backbone interact. energy: -0.684 local terms energy: -296.613642 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -870.676204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.276204 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -252.193 Base-Backbone interact. energy: -0.374 local terms energy: -256.763927 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: -86.400 (S_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: 475 Temperature: 1.050000 Total energy: -885.375973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.375973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.975973 (E_RNA) where: Base-Base interactions energy: -536.254 where: short stacking energy: -240.429 Base-Backbone interact. energy: -0.755 local terms energy: -261.966351 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: -86.400 (S_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: 475 Temperature: 1.100000 Total energy: -837.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.582658 (E_RNA) where: Base-Base interactions energy: -506.006 where: short stacking energy: -227.062 Base-Backbone interact. energy: 1.106 local terms energy: -249.682521 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -797.032178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.032178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.432178 (E_RNA) where: Base-Base interactions energy: -461.624 where: short stacking energy: -205.976 Base-Backbone interact. energy: -1.893 local terms energy: -248.914666 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -84.600 (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: 475 Temperature: 1.200000 Total energy: -693.365243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.365243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765243 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -190.068 Base-Backbone interact. energy: -0.195 local terms energy: -231.499264 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -84.600 (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: 475 Temperature: 1.250000 Total energy: -639.092414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.092414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092414 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -182.820 Base-Backbone interact. energy: 0.386 local terms energy: -205.693817 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: -81.000 (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: 475 Temperature: 1.300000 Total energy: -663.431690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.431690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031690 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.638 local terms energy: -204.231257 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: -86.400 (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: 475 Temperature: 1.350000 Total energy: -554.623225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.623225 (E_RNA) where: Base-Base interactions energy: -296.393 where: short stacking energy: -129.594 Base-Backbone interact. energy: 2.119 local terms energy: -179.348472 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -991.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.705265 (E_RNA) where: Base-Base interactions energy: -613.330 where: short stacking energy: -283.902 Base-Backbone interact. energy: -0.280 local terms energy: -293.095385 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -964.327595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.327595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.927595 (E_RNA) where: Base-Base interactions energy: -596.652 where: short stacking energy: -272.840 Base-Backbone interact. energy: -0.563 local terms energy: -280.713192 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -77.720 Dist. restrs. and SS energy: -86.400 (S_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: 476 Temperature: 1.000000 Total energy: -898.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.438631 (E_RNA) where: Base-Base interactions energy: -554.514 where: short stacking energy: -272.784 Base-Backbone interact. energy: -0.234 local terms energy: -257.690815 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -860.236469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.236469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.636469 (E_RNA) where: Base-Base interactions energy: -526.361 where: short stacking energy: -234.670 Base-Backbone interact. energy: 1.629 local terms energy: -250.904423 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -821.820914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.820914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.220914 (E_RNA) where: Base-Base interactions energy: -483.096 where: short stacking energy: -220.121 Base-Backbone interact. energy: -0.701 local terms energy: -253.424587 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -84.600 (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: 476 Temperature: 1.150000 Total energy: -825.791390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.791390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.391390 (E_RNA) where: Base-Base interactions energy: -500.462 where: short stacking energy: -237.771 Base-Backbone interact. energy: 1.412 local terms energy: -240.341080 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: -86.400 (S_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: 476 Temperature: 1.200000 Total energy: -679.221129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.221129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821129 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -177.471 Base-Backbone interact. energy: -0.661 local terms energy: -211.125364 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -670.308252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908252 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -157.938 Base-Backbone interact. energy: 0.233 local terms energy: -218.883521 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: -86.400 (S_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: 476 Temperature: 1.300000 Total energy: -642.355080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.355080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555080 (E_RNA) where: Base-Base interactions energy: -349.607 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.070 local terms energy: -209.878056 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -573.023034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223034 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.675 local terms energy: -184.071046 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -999.326235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.326235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.926235 (E_RNA) where: Base-Base interactions energy: -616.137 where: short stacking energy: -291.547 Base-Backbone interact. energy: -2.352 local terms energy: -294.437054 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -88.944 Dist. restrs. and SS energy: -86.400 (S_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: 477 Temperature: 0.950000 Total energy: -963.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.118542 (E_RNA) where: Base-Base interactions energy: -578.815 where: short stacking energy: -272.161 Base-Backbone interact. energy: -0.480 local terms energy: -297.823388 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -81.755 Dist. restrs. and SS energy: -86.400 (S_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: 477 Temperature: 1.000000 Total energy: -880.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.115401 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -243.332 Base-Backbone interact. energy: 0.233 local terms energy: -274.178653 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -84.600 (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: 477 Temperature: 1.050000 Total energy: -906.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.838940 (E_RNA) where: Base-Base interactions energy: -536.986 where: short stacking energy: -250.671 Base-Backbone interact. energy: -1.632 local terms energy: -281.221537 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: -86.400 (S_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: 477 Temperature: 1.100000 Total energy: -829.694580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.694580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.294580 (E_RNA) where: Base-Base interactions energy: -487.810 where: short stacking energy: -233.061 Base-Backbone interact. energy: -0.438 local terms energy: -255.046153 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -86.400 (S_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: 477 Temperature: 1.150000 Total energy: -797.546053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.946053 (E_RNA) where: Base-Base interactions energy: -466.380 where: short stacking energy: -219.489 Base-Backbone interact. energy: -0.166 local terms energy: -246.399805 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: -84.600 (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: 477 Temperature: 1.200000 Total energy: -684.194369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.194369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594369 (E_RNA) where: Base-Base interactions energy: -369.060 where: short stacking energy: -193.831 Base-Backbone interact. energy: -0.155 local terms energy: -230.379342 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: -84.600 (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: 477 Temperature: 1.250000 Total energy: -688.297381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.297381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897381 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -174.835 Base-Backbone interact. energy: 0.615 local terms energy: -213.226813 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -595.416002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616002 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -154.011 Base-Backbone interact. energy: -1.186 local terms energy: -194.589380 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -578.450636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650636 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -151.728 Base-Backbone interact. energy: 0.893 local terms energy: -159.932787 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -984.074322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.474322 (E_RNA) where: Base-Base interactions energy: -606.319 where: short stacking energy: -280.659 Base-Backbone interact. energy: -0.608 local terms energy: -292.546851 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -952.926155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.926155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.326155 (E_RNA) where: Base-Base interactions energy: -579.829 where: short stacking energy: -268.032 Base-Backbone interact. energy: -0.332 local terms energy: -288.165185 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: -84.600 (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: 478 Temperature: 1.000000 Total energy: -902.199330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.199330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.799330 (E_RNA) where: Base-Base interactions energy: -541.483 where: short stacking energy: -248.181 Base-Backbone interact. energy: -0.219 local terms energy: -274.097156 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: -86.400 (S_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: 478 Temperature: 1.050000 Total energy: -866.457232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.457232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.857232 (E_RNA) where: Base-Base interactions energy: -522.525 where: short stacking energy: -240.466 Base-Backbone interact. energy: -0.201 local terms energy: -259.131406 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -795.550292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.550292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950292 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -231.652 Base-Backbone interact. energy: -1.107 local terms energy: -253.447037 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: -84.600 (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: 478 Temperature: 1.150000 Total energy: -727.421336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.421336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.021336 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -202.153 Base-Backbone interact. energy: 0.860 local terms energy: -241.684809 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -86.400 (S_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: 478 Temperature: 1.200000 Total energy: -697.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187173 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.450 local terms energy: -217.159387 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -651.883644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.883644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283644 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.201 local terms energy: -211.947945 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: -84.600 (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: 478 Temperature: 1.300000 Total energy: -588.272843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672843 (E_RNA) where: Base-Base interactions energy: -310.428 where: short stacking energy: -146.023 Base-Backbone interact. energy: 1.861 local terms energy: -195.105964 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: -84.600 (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: 478 Temperature: 1.350000 Total energy: -549.716821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116821 (E_RNA) where: Base-Base interactions energy: -280.032 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.991 local terms energy: -184.093988 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1014.501571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.501571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.101571 (E_RNA) where: Base-Base interactions energy: -622.418 where: short stacking energy: -274.546 Base-Backbone interact. energy: -0.331 local terms energy: -305.351982 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -920.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.625352 (E_RNA) where: Base-Base interactions energy: -552.108 where: short stacking energy: -269.906 Base-Backbone interact. energy: -1.101 local terms energy: -280.415952 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -907.114920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.114920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.514920 (E_RNA) where: Base-Base interactions energy: -538.871 where: short stacking energy: -250.165 Base-Backbone interact. energy: 0.155 local terms energy: -283.798140 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: -84.600 (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: 479 Temperature: 1.050000 Total energy: -883.057729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.057729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.657729 (E_RNA) where: Base-Base interactions energy: -530.248 where: short stacking energy: -246.745 Base-Backbone interact. energy: -0.667 local terms energy: -265.743065 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: -86.400 (S_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: 479 Temperature: 1.100000 Total energy: -830.951097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.951097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.551097 (E_RNA) where: Base-Base interactions energy: -490.513 where: short stacking energy: -224.204 Base-Backbone interact. energy: -0.285 local terms energy: -253.752951 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -718.422839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.422839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.222839 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -190.884 Base-Backbone interact. energy: 0.058 local terms energy: -219.468898 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: -79.200 (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: 479 Temperature: 1.200000 Total energy: -721.771862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.971862 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.365 local terms energy: -234.593695 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -624.965976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565976 (E_RNA) where: Base-Base interactions energy: -325.585 where: short stacking energy: -153.086 Base-Backbone interact. energy: -2.008 local terms energy: -210.973619 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: -86.400 (S_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: 479 Temperature: 1.300000 Total energy: -583.064180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464180 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.717 local terms energy: -193.559294 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: -84.600 (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: 479 Temperature: 1.350000 Total energy: -563.671599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.071599 (E_RNA) where: Base-Base interactions energy: -310.456 where: short stacking energy: -133.375 Base-Backbone interact. energy: 1.168 local terms energy: -169.782923 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1002.791087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.791087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.391087 (E_RNA) where: Base-Base interactions energy: -618.518 where: short stacking energy: -276.334 Base-Backbone interact. energy: 0.115 local terms energy: -297.988499 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -923.440702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.440702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.840702 (E_RNA) where: Base-Base interactions energy: -560.628 where: short stacking energy: -279.365 Base-Backbone interact. energy: 0.342 local terms energy: -278.554202 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -933.404257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.404257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.004257 (E_RNA) where: Base-Base interactions energy: -570.890 where: short stacking energy: -270.145 Base-Backbone interact. energy: -0.866 local terms energy: -275.248376 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: -86.400 (S_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: 480 Temperature: 1.050000 Total energy: -881.928547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.928547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.328547 (E_RNA) where: Base-Base interactions energy: -532.132 where: short stacking energy: -225.571 Base-Backbone interact. energy: -0.997 local terms energy: -264.199707 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: -84.600 (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: 480 Temperature: 1.100000 Total energy: -793.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.684630 (E_RNA) where: Base-Base interactions energy: -464.592 where: short stacking energy: -217.312 Base-Backbone interact. energy: -1.130 local terms energy: -240.962486 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -834.375419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.375419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.975419 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -229.591 Base-Backbone interact. energy: -1.190 local terms energy: -273.377897 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -718.039912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.039912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.439912 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -187.082 Base-Backbone interact. energy: 1.591 local terms energy: -229.024166 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: -84.600 (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: 480 Temperature: 1.250000 Total energy: -580.360764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960764 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.340 local terms energy: -156.970268 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -599.770029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170029 (E_RNA) where: Base-Base interactions energy: -335.867 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.547 local terms energy: -178.755891 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: -84.600 (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: 480 Temperature: 1.350000 Total energy: -567.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.205231 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -133.109 Base-Backbone interact. energy: 1.702 local terms energy: -174.215947 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -993.105010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.105010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.705010 (E_RNA) where: Base-Base interactions energy: -612.539 where: short stacking energy: -276.582 Base-Backbone interact. energy: 0.120 local terms energy: -294.285773 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -950.540430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.540430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.140430 (E_RNA) where: Base-Base interactions energy: -600.768 where: short stacking energy: -287.294 Base-Backbone interact. energy: -0.371 local terms energy: -263.001865 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: -86.400 (S_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: 481 Temperature: 1.000000 Total energy: -897.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.764771 (E_RNA) where: Base-Base interactions energy: -526.959 where: short stacking energy: -247.954 Base-Backbone interact. energy: -0.501 local terms energy: -287.305145 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -73.931 Dist. restrs. and SS energy: -82.800 (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: 481 Temperature: 1.050000 Total energy: -866.997725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.997725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.597725 (E_RNA) where: Base-Base interactions energy: -534.103 where: short stacking energy: -229.601 Base-Backbone interact. energy: -0.255 local terms energy: -246.240197 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: -86.400 (S_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: 481 Temperature: 1.100000 Total energy: -839.867539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.867539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.267539 (E_RNA) where: Base-Base interactions energy: -500.523 where: short stacking energy: -261.096 Base-Backbone interact. energy: -1.874 local terms energy: -252.870721 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -788.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.602306 (E_RNA) where: Base-Base interactions energy: -458.070 where: short stacking energy: -215.922 Base-Backbone interact. energy: -1.121 local terms energy: -242.411125 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: -86.400 (S_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: 481 Temperature: 1.200000 Total energy: -726.350347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.350347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.750347 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -201.353 Base-Backbone interact. energy: 0.100 local terms energy: -234.886252 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: -84.600 (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: 481 Temperature: 1.250000 Total energy: -606.338737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.338737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338737 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -138.833 Base-Backbone interact. energy: 1.838 local terms energy: -201.748907 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: -81.000 (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: 481 Temperature: 1.300000 Total energy: -573.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772894 (E_RNA) where: Base-Base interactions energy: -299.678 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.425 local terms energy: -187.669849 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: -84.600 (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: 481 Temperature: 1.350000 Total energy: -594.538844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538844 (E_RNA) where: Base-Base interactions energy: -318.835 where: short stacking energy: -136.153 Base-Backbone interact. energy: -1.841 local terms energy: -192.862325 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -968.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.619636 (E_RNA) where: Base-Base interactions energy: -586.763 where: short stacking energy: -282.262 Base-Backbone interact. energy: -1.342 local terms energy: -299.514601 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -984.181385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.181385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.381385 (E_RNA) where: Base-Base interactions energy: -625.894 where: short stacking energy: -277.215 Base-Backbone interact. energy: -1.353 local terms energy: -274.134924 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -903.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.173427 (E_RNA) where: Base-Base interactions energy: -540.194 where: short stacking energy: -240.121 Base-Backbone interact. energy: -1.615 local terms energy: -275.364824 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -86.400 (S_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: 482 Temperature: 1.050000 Total energy: -857.240179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.240179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.640179 (E_RNA) where: Base-Base interactions energy: -512.691 where: short stacking energy: -229.478 Base-Backbone interact. energy: -0.329 local terms energy: -259.619578 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -84.600 (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: 482 Temperature: 1.100000 Total energy: -817.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.761325 (E_RNA) where: Base-Base interactions energy: -489.486 where: short stacking energy: -241.809 Base-Backbone interact. energy: 0.698 local terms energy: -241.972496 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -785.117192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.117192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.517192 (E_RNA) where: Base-Base interactions energy: -477.508 where: short stacking energy: -225.645 Base-Backbone interact. energy: 1.390 local terms energy: -224.398860 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: -84.600 (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: 482 Temperature: 1.200000 Total energy: -737.430316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.430316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.830316 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.944 local terms energy: -217.766595 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: -84.600 (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: 482 Temperature: 1.250000 Total energy: -626.575418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175418 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -158.893 Base-Backbone interact. energy: -1.410 local terms energy: -195.133248 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: -86.400 (S_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: 482 Temperature: 1.300000 Total energy: -605.411688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011688 (E_RNA) where: Base-Base interactions energy: -351.440 where: short stacking energy: -157.192 Base-Backbone interact. energy: 0.675 local terms energy: -168.247181 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: -86.400 (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: 482 Temperature: 1.350000 Total energy: -573.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106672 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.196 local terms energy: -179.329165 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -983.437608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.037608 (E_RNA) where: Base-Base interactions energy: -590.665 where: short stacking energy: -290.611 Base-Backbone interact. energy: -0.694 local terms energy: -305.678304 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -84.349 Dist. restrs. and SS energy: -86.400 (S_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: 483 Temperature: 0.950000 Total energy: -976.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.673845 (E_RNA) where: Base-Base interactions energy: -592.557 where: short stacking energy: -274.281 Base-Backbone interact. energy: -1.417 local terms energy: -295.699766 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: -86.400 (S_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: 483 Temperature: 1.000000 Total energy: -889.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.724664 (E_RNA) where: Base-Base interactions energy: -525.945 where: short stacking energy: -223.708 Base-Backbone interact. energy: -0.880 local terms energy: -277.900419 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: -84.600 (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: 483 Temperature: 1.050000 Total energy: -872.611050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.611050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.611050 (E_RNA) where: Base-Base interactions energy: -529.644 where: short stacking energy: -242.867 Base-Backbone interact. energy: -0.955 local terms energy: -261.011644 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -809.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.757870 (E_RNA) where: Base-Base interactions energy: -473.669 where: short stacking energy: -227.094 Base-Backbone interact. energy: -0.658 local terms energy: -248.430735 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -820.183808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.183808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.383808 (E_RNA) where: Base-Base interactions energy: -480.959 where: short stacking energy: -234.414 Base-Backbone interact. energy: 6.948 local terms energy: -263.372068 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: -82.800 (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: 483 Temperature: 1.200000 Total energy: -741.152162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.152162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.552162 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -192.235 Base-Backbone interact. energy: -0.706 local terms energy: -252.213309 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: -84.600 (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: 483 Temperature: 1.250000 Total energy: -627.557683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.557683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.157683 (E_RNA) where: Base-Base interactions energy: -332.618 where: short stacking energy: -157.897 Base-Backbone interact. energy: -1.151 local terms energy: -207.388553 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: -86.400 (S_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: 483 Temperature: 1.300000 Total energy: -607.905073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505073 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.875 local terms energy: -205.696604 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: -86.400 (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: 483 Temperature: 1.350000 Total energy: -585.084394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084394 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.142 local terms energy: -180.698403 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -973.942036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.942036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.142036 (E_RNA) where: Base-Base interactions energy: -588.076 where: short stacking energy: -281.601 Base-Backbone interact. energy: -2.953 local terms energy: -300.112733 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -948.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.494114 (E_RNA) where: Base-Base interactions energy: -575.304 where: short stacking energy: -274.859 Base-Backbone interact. energy: -0.116 local terms energy: -288.073957 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -860.358326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.758326 (E_RNA) where: Base-Base interactions energy: -500.861 where: short stacking energy: -236.878 Base-Backbone interact. energy: -1.339 local terms energy: -273.558544 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: -84.600 (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: 484 Temperature: 1.050000 Total energy: -862.412210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.412210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.012210 (E_RNA) where: Base-Base interactions energy: -505.224 where: short stacking energy: -212.672 Base-Backbone interact. energy: -0.901 local terms energy: -269.887001 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: -86.400 (S_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: 484 Temperature: 1.100000 Total energy: -821.296839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.296839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.496839 (E_RNA) where: Base-Base interactions energy: -483.907 where: short stacking energy: -222.567 Base-Backbone interact. energy: -0.744 local terms energy: -253.846057 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -82.800 (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: 484 Temperature: 1.150000 Total energy: -787.626368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.626368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.026368 (E_RNA) where: Base-Base interactions energy: -461.791 where: short stacking energy: -217.761 Base-Backbone interact. energy: -0.766 local terms energy: -240.469705 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: -84.600 (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: 484 Temperature: 1.200000 Total energy: -737.052831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.052831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.052831 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -187.968 Base-Backbone interact. energy: -1.209 local terms energy: -233.624406 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: -81.000 (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: 484 Temperature: 1.250000 Total energy: -626.480800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.480800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080800 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.180 local terms energy: -209.182239 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -86.400 (S_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: 484 Temperature: 1.300000 Total energy: -569.672388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872388 (E_RNA) where: Base-Base interactions energy: -306.745 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.655 local terms energy: -179.472662 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -570.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298785 (E_RNA) where: Base-Base interactions energy: -295.359 where: short stacking energy: -115.594 Base-Backbone interact. energy: -1.011 local terms energy: -189.929513 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -971.319629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.319629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.719629 (E_RNA) where: Base-Base interactions energy: -595.896 where: short stacking energy: -292.092 Base-Backbone interact. energy: -2.325 local terms energy: -288.498315 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -980.265161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.265161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.865161 (E_RNA) where: Base-Base interactions energy: -598.790 where: short stacking energy: -280.304 Base-Backbone interact. energy: -0.583 local terms energy: -294.491895 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: -86.400 (S_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: 485 Temperature: 1.000000 Total energy: -919.899112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.299112 (E_RNA) where: Base-Base interactions energy: -560.429 where: short stacking energy: -253.059 Base-Backbone interact. energy: -0.912 local terms energy: -273.958173 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -84.600 (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: 485 Temperature: 1.050000 Total energy: -852.401544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.401544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.001544 (E_RNA) where: Base-Base interactions energy: -498.692 where: short stacking energy: -227.268 Base-Backbone interact. energy: -0.968 local terms energy: -266.342113 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: -86.400 (S_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: 485 Temperature: 1.100000 Total energy: -798.323745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.323745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.723745 (E_RNA) where: Base-Base interactions energy: -484.093 where: short stacking energy: -225.594 Base-Backbone interact. energy: -1.084 local terms energy: -228.546668 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: -84.600 (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: 485 Temperature: 1.150000 Total energy: -758.414105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.414105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.414105 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -217.814 Base-Backbone interact. energy: 0.262 local terms energy: -243.247436 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -747.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584082 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -207.041 Base-Backbone interact. energy: -0.965 local terms energy: -231.918780 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: -82.800 (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: 485 Temperature: 1.250000 Total energy: -575.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.362718 (E_RNA) where: Base-Base interactions energy: -310.318 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.620 local terms energy: -178.424542 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: -86.400 (S_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: 485 Temperature: 1.300000 Total energy: -579.907633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307633 (E_RNA) where: Base-Base interactions energy: -303.666 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.654 local terms energy: -190.987793 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: -84.600 (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: 485 Temperature: 1.350000 Total energy: -568.114756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714756 (E_RNA) where: Base-Base interactions energy: -291.240 where: short stacking energy: -120.675 Base-Backbone interact. energy: -0.517 local terms energy: -189.958293 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -978.522434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.522434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.922434 (E_RNA) where: Base-Base interactions energy: -594.996 where: short stacking energy: -267.023 Base-Backbone interact. energy: -1.518 local terms energy: -297.408181 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -956.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.460278 (E_RNA) where: Base-Base interactions energy: -578.444 where: short stacking energy: -264.982 Base-Backbone interact. energy: -0.902 local terms energy: -294.114421 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: -82.800 (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: 486 Temperature: 1.000000 Total energy: -923.244653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.244653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.644653 (E_RNA) where: Base-Base interactions energy: -554.459 where: short stacking energy: -262.930 Base-Backbone interact. energy: -1.561 local terms energy: -282.624293 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: -84.600 (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: 486 Temperature: 1.050000 Total energy: -867.519505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.519505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.719505 (E_RNA) where: Base-Base interactions energy: -507.443 where: short stacking energy: -233.195 Base-Backbone interact. energy: -0.660 local terms energy: -276.617023 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -808.868525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.868525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.468525 (E_RNA) where: Base-Base interactions energy: -474.256 where: short stacking energy: -226.021 Base-Backbone interact. energy: -0.513 local terms energy: -247.699689 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: -86.400 (S_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: 486 Temperature: 1.150000 Total energy: -758.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.156773 (E_RNA) where: Base-Base interactions energy: -452.598 where: short stacking energy: -216.286 Base-Backbone interact. energy: -1.015 local terms energy: -222.543476 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: -82.800 (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: 486 Temperature: 1.200000 Total energy: -751.158055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.158055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.558055 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -211.432 Base-Backbone interact. energy: 0.481 local terms energy: -227.721803 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: -84.600 (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: 486 Temperature: 1.250000 Total energy: -574.084231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684231 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -145.522 Base-Backbone interact. energy: 0.081 local terms energy: -180.988181 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -611.139025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.739025 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -159.359 Base-Backbone interact. energy: 0.140 local terms energy: -181.564286 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: -86.400 (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: 486 Temperature: 1.350000 Total energy: -597.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711568 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -149.229 Base-Backbone interact. energy: -1.008 local terms energy: -189.560594 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -974.664997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.664997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.064997 (E_RNA) where: Base-Base interactions energy: -592.277 where: short stacking energy: -279.398 Base-Backbone interact. energy: -1.697 local terms energy: -296.090759 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -969.511904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.511904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.111904 (E_RNA) where: Base-Base interactions energy: -585.695 where: short stacking energy: -271.208 Base-Backbone interact. energy: -0.842 local terms energy: -296.574797 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -930.968087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.968087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.568087 (E_RNA) where: Base-Base interactions energy: -555.626 where: short stacking energy: -272.171 Base-Backbone interact. energy: -0.286 local terms energy: -288.656338 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: -86.400 (S_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: 487 Temperature: 1.050000 Total energy: -889.116245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.516245 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -241.953 Base-Backbone interact. energy: -0.716 local terms energy: -270.071186 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -784.728951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.728951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.128951 (E_RNA) where: Base-Base interactions energy: -462.118 where: short stacking energy: -210.812 Base-Backbone interact. energy: -1.153 local terms energy: -236.857757 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: -84.600 (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: 487 Temperature: 1.150000 Total energy: -748.263698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.263698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.863698 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -211.874 Base-Backbone interact. energy: -1.607 local terms energy: -217.512459 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: -86.400 (S_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: 487 Temperature: 1.200000 Total energy: -719.302842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.302842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.702842 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.462 local terms energy: -220.410816 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: -84.600 (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: 487 Temperature: 1.250000 Total energy: -650.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000561 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -175.264 Base-Backbone interact. energy: -1.742 local terms energy: -221.651667 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -84.600 (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: 487 Temperature: 1.300000 Total energy: -570.040025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640025 (E_RNA) where: Base-Base interactions energy: -298.503 where: short stacking energy: -132.577 Base-Backbone interact. energy: 0.001 local terms energy: -185.138521 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: -86.400 (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: 487 Temperature: 1.350000 Total energy: -556.849758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249758 (E_RNA) where: Base-Base interactions energy: -290.768 where: short stacking energy: -134.799 Base-Backbone interact. energy: 0.031 local terms energy: -181.512259 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -964.411224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.411224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.011224 (E_RNA) where: Base-Base interactions energy: -588.889 where: short stacking energy: -275.634 Base-Backbone interact. energy: -1.746 local terms energy: -287.376289 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: -86.400 (S_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: 488 Temperature: 0.950000 Total energy: -952.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.198398 (E_RNA) where: Base-Base interactions energy: -563.155 where: short stacking energy: -272.006 Base-Backbone interact. energy: 0.192 local terms energy: -305.235379 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: -84.600 (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: 488 Temperature: 1.000000 Total energy: -924.121664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.121664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.721664 (E_RNA) where: Base-Base interactions energy: -545.722 where: short stacking energy: -248.746 Base-Backbone interact. energy: -0.529 local terms energy: -291.470979 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: -86.400 (S_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: 488 Temperature: 1.050000 Total energy: -892.266762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.266762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.666762 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -254.059 Base-Backbone interact. energy: -0.716 local terms energy: -250.997474 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -84.600 (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: 488 Temperature: 1.100000 Total energy: -808.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.233488 (E_RNA) where: Base-Base interactions energy: -470.000 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.472 local terms energy: -251.761819 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -763.168122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.168122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.568122 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -190.752 Base-Backbone interact. energy: 0.832 local terms energy: -254.062382 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: -84.600 (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: 488 Temperature: 1.200000 Total energy: -659.577064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.577064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177064 (E_RNA) where: Base-Base interactions energy: -346.109 where: short stacking energy: -161.955 Base-Backbone interact. energy: 0.709 local terms energy: -227.776612 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -665.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291961 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.898 local terms energy: -207.785027 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: -86.400 (S_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: 488 Temperature: 1.300000 Total energy: -591.213818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613818 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.892 local terms energy: -191.820941 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: -84.600 (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: 488 Temperature: 1.350000 Total energy: -550.218860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.218860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218860 (E_RNA) where: Base-Base interactions energy: -294.226 where: short stacking energy: -117.816 Base-Backbone interact. energy: -0.587 local terms energy: -174.405910 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -966.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.299934 (E_RNA) where: Base-Base interactions energy: -597.174 where: short stacking energy: -278.596 Base-Backbone interact. energy: 0.966 local terms energy: -284.092567 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: -86.400 (S_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: 489 Temperature: 0.950000 Total energy: -972.544812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.544812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.944812 (E_RNA) where: Base-Base interactions energy: -584.013 where: short stacking energy: -281.581 Base-Backbone interact. energy: -1.236 local terms energy: -302.695293 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: -84.600 (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: 489 Temperature: 1.000000 Total energy: -904.298603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.698603 (E_RNA) where: Base-Base interactions energy: -545.936 where: short stacking energy: -284.542 Base-Backbone interact. energy: 0.758 local terms energy: -274.520312 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -80.759 Dist. restrs. and SS energy: -84.600 (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: 489 Temperature: 1.050000 Total energy: -866.751308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.751308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.151308 (E_RNA) where: Base-Base interactions energy: -520.788 where: short stacking energy: -245.415 Base-Backbone interact. energy: -0.739 local terms energy: -260.624895 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: -84.600 (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: 489 Temperature: 1.100000 Total energy: -810.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.000961 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -208.324 Base-Backbone interact. energy: -0.496 local terms energy: -264.698587 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -769.015787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.015787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.215787 (E_RNA) where: Base-Base interactions energy: -457.974 where: short stacking energy: -213.341 Base-Backbone interact. energy: -1.093 local terms energy: -227.149472 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -682.162259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.162259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762259 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -174.597 Base-Backbone interact. energy: -2.420 local terms energy: -218.477071 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -600.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753239 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -148.080 Base-Backbone interact. energy: 0.117 local terms energy: -198.783222 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: -81.000 (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: 489 Temperature: 1.300000 Total energy: -650.944933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.944933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544933 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -160.704 Base-Backbone interact. energy: -1.284 local terms energy: -200.887310 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: -86.400 (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: 489 Temperature: 1.350000 Total energy: -570.473800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873800 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.267 local terms energy: -178.344240 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -998.654162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.654162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.254162 (E_RNA) where: Base-Base interactions energy: -615.908 where: short stacking energy: -279.725 Base-Backbone interact. energy: -2.048 local terms energy: -294.298412 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: -86.400 (S_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: 490 Temperature: 0.950000 Total energy: -962.200722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.200722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.400722 (E_RNA) where: Base-Base interactions energy: -589.453 where: short stacking energy: -281.453 Base-Backbone interact. energy: -0.068 local terms energy: -289.879431 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -922.383013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.383013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.583013 (E_RNA) where: Base-Base interactions energy: -560.577 where: short stacking energy: -250.812 Base-Backbone interact. energy: -0.623 local terms energy: -278.383312 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -78.298 Dist. restrs. and SS energy: -82.800 (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: 490 Temperature: 1.050000 Total energy: -886.392868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.392868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.992868 (E_RNA) where: Base-Base interactions energy: -539.960 where: short stacking energy: -246.852 Base-Backbone interact. energy: -1.770 local terms energy: -258.262320 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -816.447874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.447874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.847874 (E_RNA) where: Base-Base interactions energy: -475.782 where: short stacking energy: -227.695 Base-Backbone interact. energy: -0.955 local terms energy: -255.111251 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -719.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357345 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -193.001 Base-Backbone interact. energy: -0.004 local terms energy: -238.216627 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -84.600 (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: 490 Temperature: 1.200000 Total energy: -635.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801241 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -152.400 Base-Backbone interact. energy: -2.306 local terms energy: -201.210804 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: -84.600 (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: 490 Temperature: 1.250000 Total energy: -647.008735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.008735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608735 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.154 local terms energy: -208.700722 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -599.719874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319874 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -140.306 Base-Backbone interact. energy: -0.382 local terms energy: -193.216422 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: -86.400 (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: 490 Temperature: 1.350000 Total energy: -610.413579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.013579 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -143.534 Base-Backbone interact. energy: 1.330 local terms energy: -177.078608 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1013.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.041103 (E_RNA) where: Base-Base interactions energy: -622.814 where: short stacking energy: -281.857 Base-Backbone interact. energy: -3.488 local terms energy: -300.739199 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: -86.400 (S_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: 491 Temperature: 0.950000 Total energy: -951.091537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.091537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.491537 (E_RNA) where: Base-Base interactions energy: -581.742 where: short stacking energy: -295.114 Base-Backbone interact. energy: -0.759 local terms energy: -283.991159 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -907.571964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.571964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.971964 (E_RNA) where: Base-Base interactions energy: -540.231 where: short stacking energy: -255.919 Base-Backbone interact. energy: -0.904 local terms energy: -281.836520 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: -84.600 (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: 491 Temperature: 1.050000 Total energy: -885.002664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.002664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.602664 (E_RNA) where: Base-Base interactions energy: -527.391 where: short stacking energy: -240.851 Base-Backbone interact. energy: -0.800 local terms energy: -270.411541 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -825.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.156960 (E_RNA) where: Base-Base interactions energy: -489.032 where: short stacking energy: -235.413 Base-Backbone interact. energy: -0.754 local terms energy: -254.371430 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: -81.000 (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: 491 Temperature: 1.150000 Total energy: -737.139829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.139829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.739829 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -192.800 Base-Backbone interact. energy: 0.442 local terms energy: -217.915926 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: -86.400 (S_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: 491 Temperature: 1.200000 Total energy: -605.423040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823040 (E_RNA) where: Base-Base interactions energy: -333.322 where: short stacking energy: -160.060 Base-Backbone interact. energy: 3.570 local terms energy: -191.071334 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: -84.600 (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: 491 Temperature: 1.250000 Total energy: -627.807304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.807304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.407304 (E_RNA) where: Base-Base interactions energy: -340.170 where: short stacking energy: -155.899 Base-Backbone interact. energy: 0.213 local terms energy: -201.450709 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: -86.400 (S_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: 491 Temperature: 1.300000 Total energy: -589.744059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944059 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -158.800 Base-Backbone interact. energy: 0.625 local terms energy: -176.030610 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: -82.800 (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: 491 Temperature: 1.350000 Total energy: -591.606225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.006225 (E_RNA) where: Base-Base interactions energy: -339.999 where: short stacking energy: -143.578 Base-Backbone interact. energy: -1.024 local terms energy: -165.983246 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -999.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.436096 (E_RNA) where: Base-Base interactions energy: -615.197 where: short stacking energy: -293.664 Base-Backbone interact. energy: -1.640 local terms energy: -296.598869 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: -86.400 (S_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: 492 Temperature: 0.950000 Total energy: -967.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.719478 (E_RNA) where: Base-Base interactions energy: -593.275 where: short stacking energy: -275.364 Base-Backbone interact. energy: -0.137 local terms energy: -287.307570 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -898.379602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.779602 (E_RNA) where: Base-Base interactions energy: -537.391 where: short stacking energy: -262.230 Base-Backbone interact. energy: -0.689 local terms energy: -275.700105 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: -84.600 (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: 492 Temperature: 1.050000 Total energy: -890.217407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.217407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.817407 (E_RNA) where: Base-Base interactions energy: -543.747 where: short stacking energy: -233.356 Base-Backbone interact. energy: -0.639 local terms energy: -259.431753 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -828.764341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.764341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.164341 (E_RNA) where: Base-Base interactions energy: -485.163 where: short stacking energy: -223.512 Base-Backbone interact. energy: 1.856 local terms energy: -260.857732 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -772.848879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.848879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.848879 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.404 local terms energy: -249.057305 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -665.312776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.312776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912776 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.201 local terms energy: -216.272409 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -591.574468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.774468 (E_RNA) where: Base-Base interactions energy: -302.032 where: short stacking energy: -143.922 Base-Backbone interact. energy: 4.650 local terms energy: -211.392289 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: -82.800 (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: 492 Temperature: 1.300000 Total energy: -611.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755026 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.006 local terms energy: -173.345244 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: -84.600 (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: 492 Temperature: 1.350000 Total energy: -574.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.049554 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -158.509 Base-Backbone interact. energy: -3.754 local terms energy: -162.666782 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -999.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.021377 (E_RNA) where: Base-Base interactions energy: -595.287 where: short stacking energy: -278.085 Base-Backbone interact. energy: -2.641 local terms energy: -315.093090 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -83.551 Dist. restrs. and SS energy: -86.400 (S_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: 493 Temperature: 0.950000 Total energy: -953.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.048993 (E_RNA) where: Base-Base interactions energy: -578.906 where: short stacking energy: -278.523 Base-Backbone interact. energy: -0.426 local terms energy: -287.717179 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -887.010231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.010231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.610231 (E_RNA) where: Base-Base interactions energy: -520.471 where: short stacking energy: -264.097 Base-Backbone interact. energy: -0.889 local terms energy: -279.250256 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: -86.400 (S_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: 493 Temperature: 1.050000 Total energy: -881.138196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.138196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.738196 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -246.261 Base-Backbone interact. energy: -2.450 local terms energy: -256.765703 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -852.266886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.866886 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -234.059 Base-Backbone interact. energy: -0.499 local terms energy: -269.366949 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -760.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.615933 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -215.323 Base-Backbone interact. energy: 0.561 local terms energy: -231.385833 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: -86.400 (S_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: 493 Temperature: 1.200000 Total energy: -649.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904022 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -160.976 Base-Backbone interact. energy: 2.821 local terms energy: -217.681391 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: -81.000 (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: 493 Temperature: 1.250000 Total energy: -614.643216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.643216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.043216 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -154.713 Base-Backbone interact. energy: 0.064 local terms energy: -202.900200 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: -84.600 (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: 493 Temperature: 1.300000 Total energy: -603.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.651004 (E_RNA) where: Base-Base interactions energy: -312.616 where: short stacking energy: -134.394 Base-Backbone interact. energy: 1.494 local terms energy: -207.528489 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: -84.600 (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: 493 Temperature: 1.350000 Total energy: -563.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437050 (E_RNA) where: Base-Base interactions energy: -285.901 where: short stacking energy: -120.993 Base-Backbone interact. energy: 0.716 local terms energy: -193.252343 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -992.608416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.608416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.208416 (E_RNA) where: Base-Base interactions energy: -599.003 where: short stacking energy: -271.435 Base-Backbone interact. energy: 0.658 local terms energy: -307.863291 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -90.096 Dist. restrs. and SS energy: -86.400 (S_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: 494 Temperature: 0.950000 Total energy: -956.034520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.034520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.434520 (E_RNA) where: Base-Base interactions energy: -577.894 where: short stacking energy: -278.827 Base-Backbone interact. energy: -0.174 local terms energy: -293.366494 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -904.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.384646 (E_RNA) where: Base-Base interactions energy: -569.955 where: short stacking energy: -274.510 Base-Backbone interact. energy: -0.582 local terms energy: -249.848319 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -84.600 (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: 494 Temperature: 1.050000 Total energy: -866.957586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.957586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.557586 (E_RNA) where: Base-Base interactions energy: -520.723 where: short stacking energy: -234.792 Base-Backbone interact. energy: -2.826 local terms energy: -257.008178 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -849.711691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.711691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.311691 (E_RNA) where: Base-Base interactions energy: -498.249 where: short stacking energy: -236.991 Base-Backbone interact. energy: 0.160 local terms energy: -265.221818 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -771.560655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.560655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.960655 (E_RNA) where: Base-Base interactions energy: -457.723 where: short stacking energy: -200.674 Base-Backbone interact. energy: 0.402 local terms energy: -229.639749 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: -84.600 (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: 494 Temperature: 1.200000 Total energy: -656.104293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.104293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704293 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -165.350 Base-Backbone interact. energy: -1.085 local terms energy: -224.541390 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -610.030798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430798 (E_RNA) where: Base-Base interactions energy: -329.885 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.391 local terms energy: -195.154096 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: -84.600 (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: 494 Temperature: 1.300000 Total energy: -594.121061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521061 (E_RNA) where: Base-Base interactions energy: -324.438 where: short stacking energy: -135.532 Base-Backbone interact. energy: -1.278 local terms energy: -183.804554 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: -84.600 (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: 494 Temperature: 1.350000 Total energy: -550.119495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.319495 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.494 local terms energy: -164.748508 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -983.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.016851 (E_RNA) where: Base-Base interactions energy: -615.962 where: short stacking energy: -269.052 Base-Backbone interact. energy: -1.673 local terms energy: -281.381800 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -953.653030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.653030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.253030 (E_RNA) where: Base-Base interactions energy: -564.072 where: short stacking energy: -277.760 Base-Backbone interact. energy: 0.337 local terms energy: -303.518185 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -904.484667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.484667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.084667 (E_RNA) where: Base-Base interactions energy: -564.265 where: short stacking energy: -247.491 Base-Backbone interact. energy: -0.901 local terms energy: -252.918617 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -848.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.519145 (E_RNA) where: Base-Base interactions energy: -495.242 where: short stacking energy: -247.221 Base-Backbone interact. energy: 0.496 local terms energy: -267.772967 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -853.284441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.284441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.684441 (E_RNA) where: Base-Base interactions energy: -511.244 where: short stacking energy: -236.503 Base-Backbone interact. energy: -0.305 local terms energy: -257.134780 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -763.491656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.091656 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -204.458 Base-Backbone interact. energy: -0.018 local terms energy: -228.658842 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -86.400 (S_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: 495 Temperature: 1.200000 Total energy: -666.094889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.094889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694889 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -176.470 Base-Backbone interact. energy: -1.722 local terms energy: -213.724296 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -619.462631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.462631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662631 (E_RNA) where: Base-Base interactions energy: -333.149 where: short stacking energy: -155.872 Base-Backbone interact. energy: -1.073 local terms energy: -202.440728 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: -82.800 (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: 495 Temperature: 1.300000 Total energy: -589.590972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990972 (E_RNA) where: Base-Base interactions energy: -322.937 where: short stacking energy: -127.808 Base-Backbone interact. energy: -2.623 local terms energy: -179.430542 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: -84.600 (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: 495 Temperature: 1.350000 Total energy: -524.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.842565 (E_RNA) where: Base-Base interactions energy: -267.470 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.753 local terms energy: -171.619968 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_xh3-567452fd_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE