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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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/MIFmRNA-3f2057c6/inputs/seq.fa first_line: R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MIFmRNA-3f2057c6/inputs/seq.fa: 9 curr_seq: _CCCAGUGCAU_ curr_seq: _CGAGUCCAGG_ curr_seq: _GUCUGAACCC_ curr_seq: _AGUGUGGCGC_ curr_seq: _GAAAUGUGGC_ curr_seq: _AGGAGGCCGG_ curr_seq: _CAGCGAGCGU_ curr_seq: _CAGAGAGGCG_ curr_seq: _GUGG_ chainIds_rna: _ABCDEFGHI_, chainIds_protein: __ chainId: A, chainSeq: CCCAGUGCAU chainId: B, chainSeq: CGAGUCCAGG chainId: C, chainSeq: GUCUGAACCC chainId: D, chainSeq: AGUGUGGCGC chainId: E, chainSeq: GAAAUGUGGC chainId: F, chainSeq: AGGAGGCCGG chainId: G, chainSeq: CAGCGAGCGU chainId: H, chainSeq: CAGAGAGGCG chainId: I, chainSeq: GUGG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 10 nucleotides chain E contains 10 nucleotides chain F contains 10 nucleotides chain G contains 10 nucleotides chain H contains 10 nucleotides chain I contains 4 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: 465 n_atoms_counter: 465 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 84.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 84.000000 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: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 273.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 273.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 273.212394 (E_RNA) where: Base-Base interactions energy: -10.389 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.000 local terms energy: -330.765914 where: bonds (distance) C4'-P energy: -81.613 bonds (distance) P-C4' energy: -83.203 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 614.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -446.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.861918 (E_RNA) where: Base-Base interactions energy: -196.973 where: short stacking energy: -183.299 Base-Backbone interact. energy: 1.274 local terms energy: -251.325083 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -405.650567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.650567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650567 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -161.887 Base-Backbone interact. energy: 1.033 local terms energy: -236.911491 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -412.745157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.745157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.745157 (E_RNA) where: Base-Base interactions energy: -170.679 where: short stacking energy: -165.036 Base-Backbone interact. energy: -1.005 local terms energy: -241.793436 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -359.403393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.403393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.403393 (E_RNA) where: Base-Base interactions energy: -152.940 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.166 local terms energy: -213.811886 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -326.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.720918 (E_RNA) where: Base-Base interactions energy: -135.203 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.104 local terms energy: -193.280800 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -308.624229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.624229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.624229 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.132 local terms energy: -199.428118 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -281.181144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.181144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.181144 (E_RNA) where: Base-Base interactions energy: -101.344 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.377 local terms energy: -180.320131 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -283.769470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.769470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.769470 (E_RNA) where: Base-Base interactions energy: -115.256 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.147 local terms energy: -176.144423 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -242.683501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.683501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.683501 (E_RNA) where: Base-Base interactions energy: -83.261 where: short stacking energy: -80.920 Base-Backbone interact. energy: 1.483 local terms energy: -163.258710 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -234.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298433 (E_RNA) where: Base-Base interactions energy: -83.619 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.051 local terms energy: -161.547823 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -503.472214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.472214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472214 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -212.114 Base-Backbone interact. energy: -0.291 local terms energy: -255.255263 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -430.368529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.368529 (E_RNA) where: Base-Base interactions energy: -178.483 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.303 local terms energy: -252.924431 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -381.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.368757 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.372 local terms energy: -216.515422 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.085783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.085783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.085783 (E_RNA) where: Base-Base interactions energy: -188.785 where: short stacking energy: -152.313 Base-Backbone interact. energy: 2.937 local terms energy: -227.237735 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -310.276530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.276530 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.254 local terms energy: -178.097937 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -309.867174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.867174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.867174 (E_RNA) where: Base-Base interactions energy: -124.495 where: short stacking energy: -103.525 Base-Backbone interact. energy: 2.031 local terms energy: -187.460885 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -285.393904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393904 (E_RNA) where: Base-Base interactions energy: -119.601 where: short stacking energy: -104.400 Base-Backbone interact. energy: 0.579 local terms energy: -166.487572 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -257.782164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.782164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.782164 (E_RNA) where: Base-Base interactions energy: -88.584 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.151 local terms energy: -170.350057 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -245.747801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.747801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.747801 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.079 local terms energy: -163.593034 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -222.382371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.382371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.382371 (E_RNA) where: Base-Base interactions energy: -69.553 where: short stacking energy: -68.284 Base-Backbone interact. energy: 0.226 local terms energy: -153.055877 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -487.360125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360125 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -191.969 Base-Backbone interact. energy: -0.510 local terms energy: -264.640264 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 0.950000 Total energy: -417.420893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.420893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.420893 (E_RNA) where: Base-Base interactions energy: -185.793 where: short stacking energy: -173.350 Base-Backbone interact. energy: -1.394 local terms energy: -230.622680 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -431.425093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.425093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.425093 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.613 local terms energy: -212.603587 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -360.705534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705534 (E_RNA) where: Base-Base interactions energy: -141.471 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.445 local terms energy: -219.146978 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -320.535596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.535596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.535596 (E_RNA) where: Base-Base interactions energy: -122.539 where: short stacking energy: -109.424 Base-Backbone interact. energy: -0.286 local terms energy: -200.369675 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -334.291369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291369 (E_RNA) where: Base-Base interactions energy: -175.762 where: short stacking energy: -125.099 Base-Backbone interact. energy: 2.499 local terms energy: -161.028058 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -275.201108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.201108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.201108 (E_RNA) where: Base-Base interactions energy: -99.261 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.954 local terms energy: -175.813240 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -252.475227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.475227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.475227 (E_RNA) where: Base-Base interactions energy: -95.396 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.485 local terms energy: -156.594281 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -259.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.166673 (E_RNA) where: Base-Base interactions energy: -88.098 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.487 local terms energy: -170.581640 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: 11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -224.813741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.813741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.813741 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.764 local terms energy: -154.525242 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: 6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -529.822647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.822647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.822647 (E_RNA) where: Base-Base interactions energy: -292.977 where: short stacking energy: -195.822 Base-Backbone interact. energy: 0.323 local terms energy: -237.167674 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -477.459839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.459839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.459839 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -151.032 Base-Backbone interact. energy: -1.196 local terms energy: -253.045336 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -413.038233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.038233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.038233 (E_RNA) where: Base-Base interactions energy: -187.478 where: short stacking energy: -160.905 Base-Backbone interact. energy: 0.015 local terms energy: -225.575241 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -386.156144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.156144 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.403 local terms energy: -207.201126 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -335.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528611 (E_RNA) where: Base-Base interactions energy: -137.166 where: short stacking energy: -104.388 Base-Backbone interact. energy: 3.675 local terms energy: -202.037484 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -65.309 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -322.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.621277 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.418 local terms energy: -191.525549 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -292.276522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.276522 (E_RNA) where: Base-Base interactions energy: -123.626 where: short stacking energy: -89.411 Base-Backbone interact. energy: 2.918 local terms energy: -171.567807 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: 3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -305.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.642357 (E_RNA) where: Base-Base interactions energy: -161.673 where: short stacking energy: -101.311 Base-Backbone interact. energy: 0.941 local terms energy: -145.286961 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -243.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.789773 (E_RNA) where: Base-Base interactions energy: -99.196 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.616 local terms energy: -145.210167 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: 6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -242.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107050 (E_RNA) where: Base-Base interactions energy: -97.529 where: short stacking energy: -84.918 Base-Backbone interact. energy: -1.041 local terms energy: -144.651896 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -520.479740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.479740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479740 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.586 local terms energy: -251.283189 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 0.950000 Total energy: -492.638744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.638744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.638744 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.288 local terms energy: -242.264065 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -437.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.098060 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -162.486 Base-Backbone interact. energy: 6.404 local terms energy: -230.038460 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -384.237324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.237324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237324 (E_RNA) where: Base-Base interactions energy: -164.651 where: short stacking energy: -147.752 Base-Backbone interact. energy: 1.290 local terms energy: -221.417376 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -335.941496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.941496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.941496 (E_RNA) where: Base-Base interactions energy: -136.430 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.817 local terms energy: -198.694040 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -307.283009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.283009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.283009 (E_RNA) where: Base-Base interactions energy: -140.137 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.881 local terms energy: -171.452077 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -380.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.526223 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -114.892 Base-Backbone interact. energy: 0.066 local terms energy: -210.017940 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.250000 Total energy: -252.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.780714 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -54.014 Base-Backbone interact. energy: -1.054 local terms energy: -167.773095 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -238.365290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.365290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.365290 (E_RNA) where: Base-Base interactions energy: -84.722 where: short stacking energy: -81.257 Base-Backbone interact. energy: 0.941 local terms energy: -154.584768 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -216.303558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.303558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.303558 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -70.823 Base-Backbone interact. energy: -1.371 local terms energy: -138.054430 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: 14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -555.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909568 (E_RNA) where: Base-Base interactions energy: -319.484 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.758 local terms energy: -235.864424 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -518.930323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930323 (E_RNA) where: Base-Base interactions energy: -286.395 where: short stacking energy: -188.675 Base-Backbone interact. energy: -0.276 local terms energy: -233.317247 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.002062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.002062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.002062 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.217 local terms energy: -224.638112 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -362.020107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.020107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020107 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -130.092 Base-Backbone interact. energy: 0.003 local terms energy: -214.966692 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -321.830906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.830906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.830906 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -107.822 Base-Backbone interact. energy: 0.163 local terms energy: -191.762145 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -387.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044995 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.856 local terms energy: -188.730271 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -302.697021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.697021 (E_RNA) where: Base-Base interactions energy: -125.988 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.562 local terms energy: -176.317861 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -265.875730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.875730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.875730 (E_RNA) where: Base-Base interactions energy: -84.729 where: short stacking energy: -71.819 Base-Backbone interact. energy: 0.113 local terms energy: -181.259761 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.300000 Total energy: -265.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.737803 (E_RNA) where: Base-Base interactions energy: -91.949 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.279 local terms energy: -173.637641 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -231.399014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.399014 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -82.334 Base-Backbone interact. energy: -1.122 local terms energy: -143.464786 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: 1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -588.506386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506386 (E_RNA) where: Base-Base interactions energy: -336.026 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.230 local terms energy: -252.496820 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -527.392776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.392776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392776 (E_RNA) where: Base-Base interactions energy: -282.688 where: short stacking energy: -184.008 Base-Backbone interact. energy: 1.808 local terms energy: -247.850389 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -423.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.366268 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.309 local terms energy: -235.758211 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -347.783515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783515 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.414 local terms energy: -200.187864 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -472.024534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.024534 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.297 local terms energy: -204.063100 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -289.952388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.952388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.952388 (E_RNA) where: Base-Base interactions energy: -117.331 where: short stacking energy: -93.935 Base-Backbone interact. energy: 3.757 local terms energy: -176.863968 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -289.248570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.248570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.248570 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -91.386 Base-Backbone interact. energy: -1.157 local terms energy: -173.895851 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -258.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.760968 (E_RNA) where: Base-Base interactions energy: -96.332 where: short stacking energy: -71.564 Base-Backbone interact. energy: 1.564 local terms energy: -163.993842 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: 12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -238.070107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.070107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.070107 (E_RNA) where: Base-Base interactions energy: -77.924 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.956 local terms energy: -159.190691 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: 9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -236.872081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.872081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.872081 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -70.432 Base-Backbone interact. energy: -1.287 local terms energy: -150.830938 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: 6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -608.035774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035774 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -218.102 Base-Backbone interact. energy: -0.429 local terms energy: -267.116454 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -559.638000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638000 (E_RNA) where: Base-Base interactions energy: -300.912 where: short stacking energy: -210.192 Base-Backbone interact. energy: 1.055 local terms energy: -262.878509 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683557 (E_RNA) where: Base-Base interactions energy: -221.727 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.940 local terms energy: -224.082539 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -522.355363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.355363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355363 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -169.167 Base-Backbone interact. energy: 5.017 local terms energy: -211.991267 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -338.006558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.006558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006558 (E_RNA) where: Base-Base interactions energy: -147.603 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.055 local terms energy: -191.877478 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -307.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.216008 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.524 local terms energy: -183.727708 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.200000 Total energy: -255.945635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.945635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.945635 (E_RNA) where: Base-Base interactions energy: -93.454 where: short stacking energy: -85.872 Base-Backbone interact. energy: -1.032 local terms energy: -161.459412 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -258.017002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.017002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.017002 (E_RNA) where: Base-Base interactions energy: -100.921 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.712 local terms energy: -156.384329 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -236.379562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.379562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.379562 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -60.911 Base-Backbone interact. energy: -0.887 local terms energy: -158.077938 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -222.185179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.185179 (E_RNA) where: Base-Base interactions energy: -80.990 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.594 local terms energy: -141.756401 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -582.712917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712917 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -185.372 Base-Backbone interact. energy: -2.524 local terms energy: -247.386978 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -503.945965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945965 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -201.018 Base-Backbone interact. energy: -0.527 local terms energy: -236.040597 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -562.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961005 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -202.191 Base-Backbone interact. energy: 1.417 local terms energy: -228.793719 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -436.957338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.957338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.957338 (E_RNA) where: Base-Base interactions energy: -207.539 where: short stacking energy: -138.429 Base-Backbone interact. energy: 2.015 local terms energy: -231.433324 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.100000 Total energy: -329.232677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232677 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -97.236 Base-Backbone interact. energy: 0.036 local terms energy: -203.278201 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -316.875969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875969 (E_RNA) where: Base-Base interactions energy: -145.445 where: short stacking energy: -98.041 Base-Backbone interact. energy: -1.429 local terms energy: -170.002196 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -283.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.813021 (E_RNA) where: Base-Base interactions energy: -112.008 where: short stacking energy: -81.218 Base-Backbone interact. energy: 1.457 local terms energy: -173.261465 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.250000 Total energy: -270.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.763172 (E_RNA) where: Base-Base interactions energy: -89.419 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.523 local terms energy: -180.820388 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.300000 Total energy: -221.271088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.271088 (E_RNA) where: Base-Base interactions energy: -53.272 where: short stacking energy: -50.511 Base-Backbone interact. energy: 0.366 local terms energy: -168.863740 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -230.038686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.038686 (E_RNA) where: Base-Base interactions energy: -91.069 where: short stacking energy: -85.909 Base-Backbone interact. energy: 2.265 local terms energy: -141.234843 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: 5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -600.745739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745739 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -204.376 Base-Backbone interact. energy: 0.131 local terms energy: -235.764413 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -568.116107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116107 (E_RNA) where: Base-Base interactions energy: -330.568 where: short stacking energy: -184.743 Base-Backbone interact. energy: -1.379 local terms energy: -236.169754 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -486.486156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.486156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.486156 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.570 local terms energy: -243.653322 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -442.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.890652 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.539 local terms energy: -205.844955 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -70.761 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -328.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.882087 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.322 local terms energy: -192.820335 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -338.908066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.908066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.908066 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -118.582 Base-Backbone interact. energy: 2.266 local terms energy: -181.251374 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -285.202505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.202505 (E_RNA) where: Base-Base interactions energy: -115.327 where: short stacking energy: -82.748 Base-Backbone interact. energy: 0.673 local terms energy: -170.548525 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: 7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -281.443671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.443671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.443671 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -98.735 Base-Backbone interact. energy: -0.102 local terms energy: -167.318471 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -247.436837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.436837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.436837 (E_RNA) where: Base-Base interactions energy: -105.108 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.968 local terms energy: -142.053027 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -232.730615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.730615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.730615 (E_RNA) where: Base-Base interactions energy: -75.137 where: short stacking energy: -71.301 Base-Backbone interact. energy: -1.485 local terms energy: -156.108356 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: 3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -603.517498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517498 (E_RNA) where: Base-Base interactions energy: -340.019 where: short stacking energy: -200.085 Base-Backbone interact. energy: 0.280 local terms energy: -263.829988 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -588.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019997 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -205.350 Base-Backbone interact. energy: 0.592 local terms energy: -240.349725 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.000000 Total energy: -488.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144680 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.076 local terms energy: -260.469369 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -457.280970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.280970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280970 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -114.335 Base-Backbone interact. energy: 0.107 local terms energy: -215.930207 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.100000 Total energy: -355.850459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.850459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.850459 (E_RNA) where: Base-Base interactions energy: -153.302 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.447 local terms energy: -202.347342 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -318.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844351 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.540 local terms energy: -199.360937 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -295.190143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.190143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.190143 (E_RNA) where: Base-Base interactions energy: -104.946 where: short stacking energy: -81.984 Base-Backbone interact. energy: 0.597 local terms energy: -190.841285 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -272.996136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.996136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.996136 (E_RNA) where: Base-Base interactions energy: -105.666 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.459 local terms energy: -166.871675 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -233.078702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.078702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.078702 (E_RNA) where: Base-Base interactions energy: -72.796 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.621 local terms energy: -159.661757 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -214.248351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248351 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -77.005 Base-Backbone interact. energy: 2.296 local terms energy: -132.903555 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: 14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -606.717270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.717270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717270 (E_RNA) where: Base-Base interactions energy: -346.847 where: short stacking energy: -216.825 Base-Backbone interact. energy: -0.258 local terms energy: -261.213522 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -603.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371893 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.604 local terms energy: -275.198134 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.659849 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.660 local terms energy: -230.573435 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -452.678125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678125 (E_RNA) where: Base-Base interactions energy: -237.045 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.344 local terms energy: -215.288959 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -62.868 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -349.229626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.229626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.229626 (E_RNA) where: Base-Base interactions energy: -139.669 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.020 local terms energy: -209.541317 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.150000 Total energy: -307.758161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.758161 (E_RNA) where: Base-Base interactions energy: -114.029 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.425 local terms energy: -194.919846 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -267.378929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.378929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378929 (E_RNA) where: Base-Base interactions energy: -116.290 where: short stacking energy: -78.782 Base-Backbone interact. energy: 0.732 local terms energy: -151.820752 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: 9.682 Dist. restrs. and SS energy: 0.000 (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: -257.029716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.029716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.029716 (E_RNA) where: Base-Base interactions energy: -107.655 where: short stacking energy: -87.619 Base-Backbone interact. energy: 3.042 local terms energy: -152.416546 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.300000 Total energy: -271.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981931 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.138 local terms energy: -160.937725 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.350000 Total energy: -220.642761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.642761 (E_RNA) where: Base-Base interactions energy: -97.457 where: short stacking energy: -83.103 Base-Backbone interact. energy: 3.575 local terms energy: -128.057376 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -626.002132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002132 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -216.505 Base-Backbone interact. energy: -1.668 local terms energy: -259.566929 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -548.161716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161716 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -177.961 Base-Backbone interact. energy: 1.148 local terms energy: -245.598697 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.000000 Total energy: -558.493844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493844 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -164.925 Base-Backbone interact. energy: 3.552 local terms energy: -219.741756 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.050000 Total energy: -467.547166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.547166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.547166 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -152.190 Base-Backbone interact. energy: -1.342 local terms energy: -219.280609 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -401.261138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.261138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.261138 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -139.966 Base-Backbone interact. energy: -1.073 local terms energy: -221.334988 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -291.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757189 (E_RNA) where: Base-Base interactions energy: -93.110 where: short stacking energy: -88.174 Base-Backbone interact. energy: 2.741 local terms energy: -202.051017 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -320.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.996178 (E_RNA) where: Base-Base interactions energy: -141.540 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.011 local terms energy: -181.560026 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -249.818696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818696 (E_RNA) where: Base-Base interactions energy: -87.466 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.639 local terms energy: -161.713507 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: 3.664 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.300000 Total energy: -238.550169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.550169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.550169 (E_RNA) where: Base-Base interactions energy: -94.299 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.509 local terms energy: -143.761816 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: 9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -223.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137942 (E_RNA) where: Base-Base interactions energy: -79.160 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.979 local terms energy: -142.999107 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -658.371306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.371306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.371306 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -216.870 Base-Backbone interact. energy: -0.150 local terms energy: -259.346042 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -611.879042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.879042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.879042 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -198.150 Base-Backbone interact. energy: 9.153 local terms energy: -252.807479 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -535.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112815 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -178.332 Base-Backbone interact. energy: -0.185 local terms energy: -226.179521 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -451.990522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.990522 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.728 local terms energy: -214.267523 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -346.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.714266 (E_RNA) where: Base-Base interactions energy: -167.462 where: short stacking energy: -105.298 Base-Backbone interact. energy: 0.831 local terms energy: -180.223218 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -304.994131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.994131 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.231 local terms energy: -184.327668 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -296.827045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.827045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.827045 (E_RNA) where: Base-Base interactions energy: -113.819 where: short stacking energy: -90.463 Base-Backbone interact. energy: 0.416 local terms energy: -183.423907 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -252.841425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.841425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.841425 (E_RNA) where: Base-Base interactions energy: -72.355 where: short stacking energy: -65.918 Base-Backbone interact. energy: 0.728 local terms energy: -181.510694 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -246.340460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.340460 (E_RNA) where: Base-Base interactions energy: -97.729 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.203 local terms energy: -148.407800 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: 13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -215.283905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.283905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.283905 (E_RNA) where: Base-Base interactions energy: -75.071 where: short stacking energy: -70.393 Base-Backbone interact. energy: -1.760 local terms energy: -138.453181 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: 9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -671.254160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.254160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.254160 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -202.337 Base-Backbone interact. energy: -1.527 local terms energy: -285.633632 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -613.332240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.332240 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -190.927 Base-Backbone interact. energy: 5.624 local terms energy: -243.072532 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -520.644269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.644269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644269 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -165.451 Base-Backbone interact. energy: -1.511 local terms energy: -229.872615 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.050000 Total energy: -497.463094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463094 (E_RNA) where: Base-Base interactions energy: -291.883 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.716 local terms energy: -205.070747 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -393.112052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112052 (E_RNA) where: Base-Base interactions energy: -192.388 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.187 local terms energy: -200.537705 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.150000 Total energy: -304.825783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.825783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.825783 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.683 local terms energy: -181.576580 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.200000 Total energy: -298.689088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.689088 (E_RNA) where: Base-Base interactions energy: -106.577 where: short stacking energy: -95.369 Base-Backbone interact. energy: 2.522 local terms energy: -194.634274 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -250.204648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.204648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.204648 (E_RNA) where: Base-Base interactions energy: -101.181 where: short stacking energy: -96.579 Base-Backbone interact. energy: 2.078 local terms energy: -151.260147 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: 5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -306.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.018183 (E_RNA) where: Base-Base interactions energy: -150.789 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.421 local terms energy: -154.808937 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -215.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.328556 (E_RNA) where: Base-Base interactions energy: -78.448 where: short stacking energy: -60.420 Base-Backbone interact. energy: 0.238 local terms energy: -137.118366 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -657.335125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.335125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.335125 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -214.930 Base-Backbone interact. energy: -1.981 local terms energy: -265.306919 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -634.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.186096 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -199.129 Base-Backbone interact. energy: -1.345 local terms energy: -246.632906 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -527.029162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.029162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.029162 (E_RNA) where: Base-Base interactions energy: -282.014 where: short stacking energy: -169.275 Base-Backbone interact. energy: 1.114 local terms energy: -246.128834 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141023 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.925 local terms energy: -225.443173 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -392.629998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.629998 (E_RNA) where: Base-Base interactions energy: -192.873 where: short stacking energy: -152.255 Base-Backbone interact. energy: 6.470 local terms energy: -206.226471 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.150000 Total energy: -296.527643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.527643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.527643 (E_RNA) where: Base-Base interactions energy: -120.294 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.668 local terms energy: -176.421067 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -288.694324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694324 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.438 local terms energy: -166.212067 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -309.865925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.865925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.865925 (E_RNA) where: Base-Base interactions energy: -143.556 where: short stacking energy: -109.687 Base-Backbone interact. energy: -1.358 local terms energy: -164.951758 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -225.643622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.643622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.643622 (E_RNA) where: Base-Base interactions energy: -87.360 where: short stacking energy: -82.546 Base-Backbone interact. energy: 0.666 local terms energy: -138.948960 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: 8.107 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.350000 Total energy: -233.287739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.287739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.287739 (E_RNA) where: Base-Base interactions energy: -85.691 where: short stacking energy: -69.446 Base-Backbone interact. energy: 1.499 local terms energy: -149.095693 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -689.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.129578 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -231.828 Base-Backbone interact. energy: -1.375 local terms energy: -280.898299 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 0.950000 Total energy: -618.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810821 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -167.349 Base-Backbone interact. energy: -2.021 local terms energy: -240.575469 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -572.459203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459203 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -171.042 Base-Backbone interact. energy: 0.057 local terms energy: -241.115987 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.050000 Total energy: -500.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479452 (E_RNA) where: Base-Base interactions energy: -297.810 where: short stacking energy: -160.498 Base-Backbone interact. energy: 0.693 local terms energy: -203.362430 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -340.324523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324523 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.832 local terms energy: -206.439879 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.150000 Total energy: -325.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830686 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -92.237 Base-Backbone interact. energy: 1.425 local terms energy: -175.720512 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.200000 Total energy: -311.598716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.598716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.598716 (E_RNA) where: Base-Base interactions energy: -116.117 where: short stacking energy: -91.103 Base-Backbone interact. energy: -1.635 local terms energy: -193.949174 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -261.118111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.118111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.118111 (E_RNA) where: Base-Base interactions energy: -113.142 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.646 local terms energy: -147.330473 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: 7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -250.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.281130 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -80.179 Base-Backbone interact. energy: -1.287 local terms energy: -166.666282 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -236.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.630446 (E_RNA) where: Base-Base interactions energy: -75.641 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.640 local terms energy: -160.350379 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: 7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -638.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.776267 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -200.131 Base-Backbone interact. energy: -1.023 local terms energy: -260.603683 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -672.722956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.722956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.722956 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -207.617 Base-Backbone interact. energy: -0.517 local terms energy: -264.437734 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -567.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554562 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.330 local terms energy: -223.071717 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.988317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.988317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988317 (E_RNA) where: Base-Base interactions energy: -314.548 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.843 local terms energy: -203.597183 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.100000 Total energy: -367.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.310212 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -123.014 Base-Backbone interact. energy: -1.920 local terms energy: -201.861049 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.150000 Total energy: -296.988838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.988838 (E_RNA) where: Base-Base interactions energy: -97.952 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.310 local terms energy: -198.727051 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.200000 Total energy: -277.362258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.362258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.362258 (E_RNA) where: Base-Base interactions energy: -104.010 where: short stacking energy: -98.605 Base-Backbone interact. energy: -1.929 local terms energy: -171.423048 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -290.047495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.047495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.047495 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -101.239 Base-Backbone interact. energy: 0.001 local terms energy: -183.871572 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.300000 Total energy: -254.237540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.237540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.237540 (E_RNA) where: Base-Base interactions energy: -86.523 where: short stacking energy: -63.318 Base-Backbone interact. energy: 2.503 local terms energy: -170.217732 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.350000 Total energy: -222.493295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.493295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.493295 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -55.795 Base-Backbone interact. energy: -1.673 local terms energy: -151.880625 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -684.284728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.284728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.284728 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -207.121 Base-Backbone interact. energy: -0.983 local terms energy: -258.896033 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 0.950000 Total energy: -610.893171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.893171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.893171 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -211.322 Base-Backbone interact. energy: -1.665 local terms energy: -250.440874 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.000000 Total energy: -551.017092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017092 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -191.443 Base-Backbone interact. energy: -0.646 local terms energy: -222.715861 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -540.285017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285017 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -172.395 Base-Backbone interact. energy: 0.661 local terms energy: -228.191243 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.100000 Total energy: -417.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.629444 (E_RNA) where: Base-Base interactions energy: -209.789 where: short stacking energy: -141.026 Base-Backbone interact. energy: -1.392 local terms energy: -206.448387 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -307.823404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.823404 (E_RNA) where: Base-Base interactions energy: -128.608 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.395 local terms energy: -178.820854 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -258.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.764439 (E_RNA) where: Base-Base interactions energy: -93.420 where: short stacking energy: -77.254 Base-Backbone interact. energy: -0.764 local terms energy: -164.580859 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -258.624797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.624797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.624797 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -73.540 Base-Backbone interact. energy: -2.086 local terms energy: -171.456709 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.300000 Total energy: -246.997695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997695 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.555 local terms energy: -161.193999 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.350000 Total energy: -218.498548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.498548 (E_RNA) where: Base-Base interactions energy: -53.784 where: short stacking energy: -51.250 Base-Backbone interact. energy: 2.597 local terms energy: -167.310959 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: 7.394 Dist. restrs. and SS energy: 0.000 (S_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: 21 Temperature: 0.900000 Total energy: -682.894543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.894543 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -212.445 Base-Backbone interact. energy: -2.391 local terms energy: -251.957314 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -606.198557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198557 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -187.778 Base-Backbone interact. energy: 1.069 local terms energy: -239.773737 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.000000 Total energy: -584.644213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644213 (E_RNA) where: Base-Base interactions energy: -326.999 where: short stacking energy: -180.633 Base-Backbone interact. energy: -1.866 local terms energy: -255.779569 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.050000 Total energy: -552.461850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461850 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -173.093 Base-Backbone interact. energy: 0.599 local terms energy: -247.496223 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.100000 Total energy: -459.193043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.193043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.193043 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.403 local terms energy: -202.605519 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -296.011244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.011244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.011244 (E_RNA) where: Base-Base interactions energy: -113.111 where: short stacking energy: -94.135 Base-Backbone interact. energy: 0.897 local terms energy: -183.798141 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: 6.107 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.200000 Total energy: -273.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827302 (E_RNA) where: Base-Base interactions energy: -101.162 where: short stacking energy: -81.112 Base-Backbone interact. energy: -1.390 local terms energy: -171.298917 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -257.820870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820870 (E_RNA) where: Base-Base interactions energy: -78.677 where: short stacking energy: -75.104 Base-Backbone interact. energy: -1.218 local terms energy: -177.926271 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.300000 Total energy: -237.939329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.939329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.939329 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.692 local terms energy: -157.873989 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: 11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -213.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714313 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.998 local terms energy: -134.999156 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 8.184 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -655.237352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.237352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.237352 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -199.564 Base-Backbone interact. energy: -2.274 local terms energy: -243.676572 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -616.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.445512 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -198.658 Base-Backbone interact. energy: -1.716 local terms energy: -239.024679 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.000000 Total energy: -590.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076202 (E_RNA) where: Base-Base interactions energy: -351.869 where: short stacking energy: -182.534 Base-Backbone interact. energy: 0.107 local terms energy: -238.538351 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.374533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374533 (E_RNA) where: Base-Base interactions energy: -295.611 where: short stacking energy: -168.541 Base-Backbone interact. energy: 1.850 local terms energy: -227.614024 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.100000 Total energy: -454.652173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.652173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.652173 (E_RNA) where: Base-Base interactions energy: -238.332 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.470 local terms energy: -215.849986 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.150000 Total energy: -326.124722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124722 (E_RNA) where: Base-Base interactions energy: -137.405 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.714 local terms energy: -188.005865 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -268.098206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.098206 (E_RNA) where: Base-Base interactions energy: -78.933 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.763 local terms energy: -188.402034 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.250000 Total energy: -251.773727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773727 (E_RNA) where: Base-Base interactions energy: -76.465 where: short stacking energy: -62.711 Base-Backbone interact. energy: -1.735 local terms energy: -173.573791 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: 6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -234.892051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892051 (E_RNA) where: Base-Base interactions energy: -73.557 where: short stacking energy: -66.689 Base-Backbone interact. energy: -1.094 local terms energy: -160.240926 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: 12.092 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.350000 Total energy: -234.176838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.176838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.176838 (E_RNA) where: Base-Base interactions energy: -87.164 where: short stacking energy: -76.948 Base-Backbone interact. energy: 4.054 local terms energy: -151.066484 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: 5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -689.684016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.684016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.684016 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.145 local terms energy: -257.424825 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 0.950000 Total energy: -619.078174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.078174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.078174 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -187.897 Base-Backbone interact. energy: -0.284 local terms energy: -241.934833 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.000000 Total energy: -543.373174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373174 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -166.952 Base-Backbone interact. energy: 0.085 local terms energy: -211.816290 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -504.313541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313541 (E_RNA) where: Base-Base interactions energy: -300.680 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.490 local terms energy: -203.143469 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.100000 Total energy: -473.790419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790419 (E_RNA) where: Base-Base interactions energy: -268.553 where: short stacking energy: -137.998 Base-Backbone interact. energy: 0.575 local terms energy: -206.033305 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -282.130736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.130736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.130736 (E_RNA) where: Base-Base interactions energy: -112.377 where: short stacking energy: -87.389 Base-Backbone interact. energy: 1.535 local terms energy: -171.288384 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -283.687671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.687671 (E_RNA) where: Base-Base interactions energy: -121.686 where: short stacking energy: -99.715 Base-Backbone interact. energy: 0.313 local terms energy: -162.314598 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: 7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -266.987866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.987866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.987866 (E_RNA) where: Base-Base interactions energy: -93.423 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.968 local terms energy: -173.170257 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -235.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458267 (E_RNA) where: Base-Base interactions energy: -64.758 where: short stacking energy: -59.159 Base-Backbone interact. energy: 3.062 local terms energy: -173.762229 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.350000 Total energy: -222.069539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069539 (E_RNA) where: Base-Base interactions energy: -80.393 where: short stacking energy: -72.743 Base-Backbone interact. energy: 1.665 local terms energy: -148.536204 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -703.331522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.331522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.331522 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -218.883 Base-Backbone interact. energy: 1.105 local terms energy: -269.963889 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -634.353702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.353702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.353702 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -180.464 Base-Backbone interact. energy: -1.987 local terms energy: -241.987022 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.000000 Total energy: -541.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034422 (E_RNA) where: Base-Base interactions energy: -319.999 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.209 local terms energy: -220.825554 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -501.756348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.756348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756348 (E_RNA) where: Base-Base interactions energy: -293.210 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.472 local terms energy: -210.235393 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -493.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.525500 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.986 local terms energy: -213.660091 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -299.105772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.105772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.105772 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.249 local terms energy: -179.260795 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.200000 Total energy: -292.830117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.830117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830117 (E_RNA) where: Base-Base interactions energy: -119.309 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.109 local terms energy: -173.412653 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.250000 Total energy: -256.593511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.593511 (E_RNA) where: Base-Base interactions energy: -84.512 where: short stacking energy: -79.976 Base-Backbone interact. energy: 0.059 local terms energy: -173.459362 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -251.879261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.879261 (E_RNA) where: Base-Base interactions energy: -90.731 where: short stacking energy: -72.674 Base-Backbone interact. energy: 2.156 local terms energy: -163.304002 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.350000 Total energy: -231.599409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.599409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.599409 (E_RNA) where: Base-Base interactions energy: -87.460 where: short stacking energy: -77.719 Base-Backbone interact. energy: 0.713 local terms energy: -144.851960 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: 3.919 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -696.749728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.749728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.749728 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -232.777 Base-Backbone interact. energy: -0.402 local terms energy: -254.982211 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 0.950000 Total energy: -690.413702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.413702 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -204.193 Base-Backbone interact. energy: -2.080 local terms energy: -259.014481 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -561.702903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702903 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.424 local terms energy: -229.554168 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.050000 Total energy: -529.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078412 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -183.741 Base-Backbone interact. energy: 0.875 local terms energy: -228.198322 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.155912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.155912 (E_RNA) where: Base-Base interactions energy: -287.754 where: short stacking energy: -165.883 Base-Backbone interact. energy: 1.449 local terms energy: -229.033645 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -298.014696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.014696 (E_RNA) where: Base-Base interactions energy: -107.041 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.309 local terms energy: -192.643295 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -273.042735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.042735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.042735 (E_RNA) where: Base-Base interactions energy: -103.806 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.516 local terms energy: -168.720520 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: 7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -246.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.448953 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -81.613 Base-Backbone interact. energy: 0.633 local terms energy: -151.709468 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -235.940067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.940067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940067 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -60.863 Base-Backbone interact. energy: -1.389 local terms energy: -149.512933 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: 8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -231.023138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.023138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023138 (E_RNA) where: Base-Base interactions energy: -64.430 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.814 local terms energy: -165.778843 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: 11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -708.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.862953 (E_RNA) where: Base-Base interactions energy: -464.230 where: short stacking energy: -200.946 Base-Backbone interact. energy: -2.760 local terms energy: -242.619549 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -64.984 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -658.890877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.890877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.890877 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -216.602 Base-Backbone interact. energy: 0.285 local terms energy: -266.427380 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -565.191168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191168 (E_RNA) where: Base-Base interactions energy: -336.555 where: short stacking energy: -193.091 Base-Backbone interact. energy: -1.893 local terms energy: -226.742775 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.050000 Total energy: -546.450496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450496 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -176.815 Base-Backbone interact. energy: 0.753 local terms energy: -224.793142 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.705827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705827 (E_RNA) where: Base-Base interactions energy: -299.059 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.695 local terms energy: -218.951432 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.150000 Total energy: -282.738816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.738816 (E_RNA) where: Base-Base interactions energy: -101.740 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.915 local terms energy: -180.084503 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -276.611987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.611987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.611987 (E_RNA) where: Base-Base interactions energy: -102.165 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.444 local terms energy: -174.002700 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.250000 Total energy: -241.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623420 (E_RNA) where: Base-Base interactions energy: -80.636 where: short stacking energy: -66.656 Base-Backbone interact. energy: 2.038 local terms energy: -163.025103 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -278.982448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982448 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -75.634 Base-Backbone interact. energy: 5.095 local terms energy: -142.362329 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -217.588472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.588472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588472 (E_RNA) where: Base-Base interactions energy: -76.528 where: short stacking energy: -64.245 Base-Backbone interact. energy: -2.455 local terms energy: -138.605444 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: 11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -731.137988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.137988 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -230.111 Base-Backbone interact. energy: -1.941 local terms energy: -276.464744 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -646.477036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.477036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477036 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.309 local terms energy: -240.589519 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.000000 Total energy: -577.677322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677322 (E_RNA) where: Base-Base interactions energy: -338.787 where: short stacking energy: -183.929 Base-Backbone interact. energy: -0.194 local terms energy: -238.696544 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.050000 Total energy: -552.055805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.055805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055805 (E_RNA) where: Base-Base interactions energy: -309.074 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.992 local terms energy: -242.222584 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.584698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584698 (E_RNA) where: Base-Base interactions energy: -296.280 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.402 local terms energy: -197.902945 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -298.649915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.649915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649915 (E_RNA) where: Base-Base interactions energy: -104.209 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.587 local terms energy: -193.853033 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -277.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044598 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -75.934 Base-Backbone interact. energy: 3.315 local terms energy: -183.121287 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.250000 Total energy: -330.534549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.534549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534549 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.701 local terms energy: -182.075743 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -220.605981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.605981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.605981 (E_RNA) where: Base-Base interactions energy: -76.777 where: short stacking energy: -72.222 Base-Backbone interact. energy: -1.101 local terms energy: -146.347004 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: 7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -248.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.848154 (E_RNA) where: Base-Base interactions energy: -86.776 where: short stacking energy: -60.060 Base-Backbone interact. energy: 2.676 local terms energy: -164.747926 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: 8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -707.422230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.422230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.422230 (E_RNA) where: Base-Base interactions energy: -454.245 where: short stacking energy: -238.624 Base-Backbone interact. energy: -0.573 local terms energy: -252.604328 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -627.237898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.237898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.237898 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -208.337 Base-Backbone interact. energy: -0.390 local terms energy: -230.150942 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.000000 Total energy: -556.489831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489831 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -166.549 Base-Backbone interact. energy: 0.915 local terms energy: -221.512158 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -549.462962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462962 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.825 local terms energy: -239.774239 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -502.439793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.439793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439793 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.761 local terms energy: -209.686307 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -317.030936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030936 (E_RNA) where: Base-Base interactions energy: -130.239 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.497 local terms energy: -186.418329 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -332.390850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.390850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390850 (E_RNA) where: Base-Base interactions energy: -156.600 where: short stacking energy: -81.214 Base-Backbone interact. energy: 4.532 local terms energy: -180.322914 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -259.600790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600790 (E_RNA) where: Base-Base interactions energy: -90.535 where: short stacking energy: -87.764 Base-Backbone interact. energy: -0.116 local terms energy: -168.950018 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -246.541325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.541325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.541325 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -65.531 Base-Backbone interact. energy: 0.380 local terms energy: -173.948922 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -0.687 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -247.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.170847 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.044 local terms energy: -149.281654 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -729.024479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.024479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.024479 (E_RNA) where: Base-Base interactions energy: -457.495 where: short stacking energy: -233.727 Base-Backbone interact. energy: -1.671 local terms energy: -269.857682 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -641.190578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.190578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.190578 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -197.927 Base-Backbone interact. energy: -0.491 local terms energy: -251.484585 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -568.601554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601554 (E_RNA) where: Base-Base interactions energy: -335.098 where: short stacking energy: -167.943 Base-Backbone interact. energy: -2.968 local terms energy: -230.535927 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -574.986934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986934 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -174.291 Base-Backbone interact. energy: 1.041 local terms energy: -222.820411 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.100000 Total energy: -493.886995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.886995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886995 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.336 local terms energy: -217.048496 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -327.101057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.101057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101057 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -114.868 Base-Backbone interact. energy: 2.546 local terms energy: -185.258103 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -329.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.567444 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.907 local terms energy: -159.747226 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.250000 Total energy: -268.246795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.246795 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.197 local terms energy: -174.890969 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -257.912907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.912907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.912907 (E_RNA) where: Base-Base interactions energy: -91.769 where: short stacking energy: -89.001 Base-Backbone interact. energy: -1.937 local terms energy: -164.206861 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -7.256 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: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -226.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.666921 (E_RNA) where: Base-Base interactions energy: -75.396 where: short stacking energy: -62.385 Base-Backbone interact. energy: 3.544 local terms energy: -154.815040 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: 6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -738.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.912921 (E_RNA) where: Base-Base interactions energy: -478.918 where: short stacking energy: -208.200 Base-Backbone interact. energy: -0.864 local terms energy: -259.131172 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -640.819277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.819277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.819277 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.075 local terms energy: -235.161171 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.000000 Total energy: -609.447564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447564 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -192.392 Base-Backbone interact. energy: 7.222 local terms energy: -243.883427 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457437 (E_RNA) where: Base-Base interactions energy: -317.361 where: short stacking energy: -166.671 Base-Backbone interact. energy: 3.317 local terms energy: -218.413253 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -484.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949457 (E_RNA) where: Base-Base interactions energy: -249.606 where: short stacking energy: -131.596 Base-Backbone interact. energy: -0.294 local terms energy: -235.370519 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -317.632701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632701 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -106.499 Base-Backbone interact. energy: 0.161 local terms energy: -158.757404 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -341.736627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.736627 (E_RNA) where: Base-Base interactions energy: -162.606 where: short stacking energy: -104.906 Base-Backbone interact. energy: 1.420 local terms energy: -180.550396 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -277.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.287265 (E_RNA) where: Base-Base interactions energy: -100.483 where: short stacking energy: -88.826 Base-Backbone interact. energy: 0.468 local terms energy: -177.271966 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -235.176708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.176708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.176708 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -78.662 Base-Backbone interact. energy: 0.179 local terms energy: -154.684853 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -222.333474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.333474 (E_RNA) where: Base-Base interactions energy: -80.123 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.274 local terms energy: -141.936624 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: 8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -715.066307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.066307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.066307 (E_RNA) where: Base-Base interactions energy: -453.705 where: short stacking energy: -234.309 Base-Backbone interact. energy: 1.656 local terms energy: -263.016779 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 0.950000 Total energy: -637.906237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.906237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.906237 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -200.854 Base-Backbone interact. energy: 9.289 local terms energy: -256.714676 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -624.485841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.485841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.485841 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -182.099 Base-Backbone interact. energy: -0.935 local terms energy: -245.735825 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -468.863855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.863855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.863855 (E_RNA) where: Base-Base interactions energy: -256.059 where: short stacking energy: -146.730 Base-Backbone interact. energy: 0.741 local terms energy: -213.545957 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.100000 Total energy: -520.661000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.661000 (E_RNA) where: Base-Base interactions energy: -298.577 where: short stacking energy: -158.137 Base-Backbone interact. energy: -1.165 local terms energy: -220.919422 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -384.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311222 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -143.323 Base-Backbone interact. energy: 0.842 local terms energy: -194.342496 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -298.752720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.752720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.752720 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.478 local terms energy: -157.869440 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -261.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195586 (E_RNA) where: Base-Base interactions energy: -86.406 where: short stacking energy: -70.326 Base-Backbone interact. energy: -1.207 local terms energy: -173.582374 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.300000 Total energy: -292.842629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.842629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842629 (E_RNA) where: Base-Base interactions energy: -132.289 where: short stacking energy: -85.256 Base-Backbone interact. energy: 0.062 local terms energy: -160.616339 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.350000 Total energy: -214.786325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786325 (E_RNA) where: Base-Base interactions energy: -79.327 where: short stacking energy: -65.701 Base-Backbone interact. energy: 0.910 local terms energy: -136.369092 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -703.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.366124 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -208.251 Base-Backbone interact. energy: 0.357 local terms energy: -258.592561 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -640.832741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.832741 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -202.511 Base-Backbone interact. energy: -2.445 local terms energy: -258.351630 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -574.248524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248524 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.178 local terms energy: -218.409583 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.050000 Total energy: -478.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.857625 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.402 local terms energy: -211.116357 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -525.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457819 (E_RNA) where: Base-Base interactions energy: -286.122 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.786 local terms energy: -238.549981 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.150000 Total energy: -376.317462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317462 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -129.428 Base-Backbone interact. energy: 2.979 local terms energy: -202.010932 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -279.090547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.090547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.090547 (E_RNA) where: Base-Base interactions energy: -96.947 where: short stacking energy: -76.675 Base-Backbone interact. energy: -2.030 local terms energy: -180.113277 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.250000 Total energy: -249.117574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117574 (E_RNA) where: Base-Base interactions energy: -101.384 where: short stacking energy: -96.747 Base-Backbone interact. energy: 1.531 local terms energy: -149.264400 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.300000 Total energy: -225.080918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.080918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.080918 (E_RNA) where: Base-Base interactions energy: -70.367 where: short stacking energy: -58.690 Base-Backbone interact. energy: -1.119 local terms energy: -153.595217 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: 20.525 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.350000 Total energy: -218.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.282717 (E_RNA) where: Base-Base interactions energy: -73.299 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.603 local terms energy: -144.540302 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: 8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -724.038966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.038966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.038966 (E_RNA) where: Base-Base interactions energy: -477.169 where: short stacking energy: -236.999 Base-Backbone interact. energy: -1.860 local terms energy: -245.010015 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 0.950000 Total energy: -665.375423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.375423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.375423 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -209.148 Base-Backbone interact. energy: -0.932 local terms energy: -263.819404 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -551.794581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794581 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.622 local terms energy: -234.817014 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.050000 Total energy: -565.447639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.447639 (E_RNA) where: Base-Base interactions energy: -329.214 where: short stacking energy: -157.322 Base-Backbone interact. energy: 1.691 local terms energy: -237.925154 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.100000 Total energy: -487.616973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.616973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616973 (E_RNA) where: Base-Base interactions energy: -277.294 where: short stacking energy: -179.351 Base-Backbone interact. energy: 0.298 local terms energy: -211.044260 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -352.966972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966972 (E_RNA) where: Base-Base interactions energy: -159.392 where: short stacking energy: -108.091 Base-Backbone interact. energy: -1.046 local terms energy: -192.528736 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -282.444853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.444853 (E_RNA) where: Base-Base interactions energy: -110.426 where: short stacking energy: -79.479 Base-Backbone interact. energy: -1.800 local terms energy: -170.287707 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -264.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.984765 (E_RNA) where: Base-Base interactions energy: -116.460 where: short stacking energy: -102.740 Base-Backbone interact. energy: -1.250 local terms energy: -147.274482 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -230.090829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.090829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090829 (E_RNA) where: Base-Base interactions energy: -77.463 where: short stacking energy: -70.917 Base-Backbone interact. energy: -2.014 local terms energy: -152.964944 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: 5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -212.703786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.703786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.703786 (E_RNA) where: Base-Base interactions energy: -71.689 where: short stacking energy: -60.341 Base-Backbone interact. energy: 0.057 local terms energy: -143.703474 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: 15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -698.991942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.991942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.991942 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -219.715 Base-Backbone interact. energy: -1.121 local terms energy: -252.508160 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 0.950000 Total energy: -661.165845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.165845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.165845 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -209.658 Base-Backbone interact. energy: -1.517 local terms energy: -264.873448 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.000000 Total energy: -592.151010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151010 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -197.098 Base-Backbone interact. energy: -0.523 local terms energy: -231.963899 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -593.055837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055837 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -188.146 Base-Backbone interact. energy: 0.054 local terms energy: -227.937497 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.100000 Total energy: -468.226686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.226686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.226686 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.521 local terms energy: -216.338631 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -348.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563447 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -111.828 Base-Backbone interact. energy: 2.321 local terms energy: -193.272192 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.200000 Total energy: -293.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.502539 (E_RNA) where: Base-Base interactions energy: -105.545 where: short stacking energy: -96.544 Base-Backbone interact. energy: 0.482 local terms energy: -188.439468 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -310.256681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256681 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -97.925 Base-Backbone interact. energy: 7.548 local terms energy: -171.791162 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.300000 Total energy: -241.652493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.652493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.652493 (E_RNA) where: Base-Base interactions energy: -79.518 where: short stacking energy: -73.577 Base-Backbone interact. energy: 1.977 local terms energy: -165.777282 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -219.831046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.831046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831046 (E_RNA) where: Base-Base interactions energy: -73.191 where: short stacking energy: -64.544 Base-Backbone interact. energy: 0.804 local terms energy: -147.443674 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -691.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.466628 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.667 local terms energy: -272.763927 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -673.068801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.068801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.068801 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -226.555 Base-Backbone interact. energy: -2.365 local terms energy: -257.351355 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.000000 Total energy: -646.886390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.886390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.886390 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -236.859 Base-Backbone interact. energy: 0.273 local terms energy: -240.494828 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -53.138 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -575.025972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025972 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -186.614 Base-Backbone interact. energy: 2.099 local terms energy: -213.897056 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -409.372998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.372998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372998 (E_RNA) where: Base-Base interactions energy: -211.704 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.657 local terms energy: -197.012132 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.150000 Total energy: -335.072064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072064 (E_RNA) where: Base-Base interactions energy: -166.367 where: short stacking energy: -98.112 Base-Backbone interact. energy: -1.025 local terms energy: -167.680118 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.200000 Total energy: -272.297449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.297449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297449 (E_RNA) where: Base-Base interactions energy: -106.448 where: short stacking energy: -81.125 Base-Backbone interact. energy: 2.110 local terms energy: -167.960107 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -268.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.270864 (E_RNA) where: Base-Base interactions energy: -106.923 where: short stacking energy: -63.772 Base-Backbone interact. energy: -2.080 local terms energy: -159.267546 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: 12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -239.714683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.714683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.714683 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -68.692 Base-Backbone interact. energy: 0.275 local terms energy: -147.072768 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -226.274888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.274888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274888 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -71.324 Base-Backbone interact. energy: 1.342 local terms energy: -139.880473 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -678.438859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.438859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.438859 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -221.165 Base-Backbone interact. energy: -0.247 local terms energy: -266.355132 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -64.507 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -640.097013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.097013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.097013 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -218.298 Base-Backbone interact. energy: 3.973 local terms energy: -248.880662 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -600.772609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772609 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.862 local terms energy: -242.768405 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -607.746425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746425 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.213 local terms energy: -249.600310 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -413.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.167091 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.840 local terms energy: -192.218088 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -350.512477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.512477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.512477 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -97.384 Base-Backbone interact. energy: -1.825 local terms energy: -186.746422 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -325.815604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.815604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.815604 (E_RNA) where: Base-Base interactions energy: -136.231 where: short stacking energy: -93.990 Base-Backbone interact. energy: 1.743 local terms energy: -191.327106 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.250000 Total energy: -246.552557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.552557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.552557 (E_RNA) where: Base-Base interactions energy: -89.259 where: short stacking energy: -67.084 Base-Backbone interact. energy: 0.309 local terms energy: -157.866537 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: 5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -276.699891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.699891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.699891 (E_RNA) where: Base-Base interactions energy: -97.427 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.528 local terms energy: -178.744196 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -237.984114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.984114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.984114 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.863 local terms energy: -144.560078 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -704.952864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.952864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.952864 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -230.531 Base-Backbone interact. energy: -1.472 local terms energy: -268.034656 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 0.950000 Total energy: -642.517397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.517397 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -204.374 Base-Backbone interact. energy: 1.421 local terms energy: -254.039648 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -600.044444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044444 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -193.793 Base-Backbone interact. energy: -1.053 local terms energy: -237.769303 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -584.606761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606761 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -154.623 Base-Backbone interact. energy: -1.270 local terms energy: -220.865776 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.100000 Total energy: -471.925220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925220 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.582 local terms energy: -220.789002 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.150000 Total energy: -345.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.637969 (E_RNA) where: Base-Base interactions energy: -142.915 where: short stacking energy: -100.893 Base-Backbone interact. energy: 3.919 local terms energy: -206.641926 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.200000 Total energy: -342.665660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665660 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -110.113 Base-Backbone interact. energy: -1.070 local terms energy: -199.673212 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.250000 Total energy: -272.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809199 (E_RNA) where: Base-Base interactions energy: -95.801 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.408 local terms energy: -176.600656 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: 4.660 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.300000 Total energy: -236.799270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.799270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.799270 (E_RNA) where: Base-Base interactions energy: -82.743 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.562 local terms energy: -157.706804 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: 15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -222.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.641452 (E_RNA) where: Base-Base interactions energy: -82.493 where: short stacking energy: -56.454 Base-Backbone interact. energy: 1.138 local terms energy: -141.285985 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: 11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -703.778023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.778023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.778023 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.255 local terms energy: -255.807393 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -655.578077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.578077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.578077 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -211.946 Base-Backbone interact. energy: -1.380 local terms energy: -243.250996 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -603.982713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982713 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -197.657 Base-Backbone interact. energy: 0.298 local terms energy: -255.103534 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -514.084994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084994 (E_RNA) where: Base-Base interactions energy: -299.093 where: short stacking energy: -146.062 Base-Backbone interact. energy: 0.167 local terms energy: -215.158905 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.100000 Total energy: -475.954575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.954575 (E_RNA) where: Base-Base interactions energy: -263.530 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.289 local terms energy: -212.135185 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.150000 Total energy: -314.971742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971742 (E_RNA) where: Base-Base interactions energy: -124.126 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.555 local terms energy: -190.290849 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -311.685658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685658 (E_RNA) where: Base-Base interactions energy: -129.807 where: short stacking energy: -94.063 Base-Backbone interact. energy: -1.463 local terms energy: -180.416346 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.250000 Total energy: -256.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.022095 (E_RNA) where: Base-Base interactions energy: -91.653 where: short stacking energy: -84.291 Base-Backbone interact. energy: 0.520 local terms energy: -164.889145 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: 5.765 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.300000 Total energy: -247.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.320022 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -73.391 Base-Backbone interact. energy: -0.114 local terms energy: -168.477512 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -216.056027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.056027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.056027 (E_RNA) where: Base-Base interactions energy: -62.051 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.502 local terms energy: -153.830421 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -733.760795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.760795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.760795 (E_RNA) where: Base-Base interactions energy: -456.141 where: short stacking energy: -227.555 Base-Backbone interact. energy: -0.538 local terms energy: -277.081963 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 0.950000 Total energy: -650.611824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.611824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.611824 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -192.435 Base-Backbone interact. energy: -0.042 local terms energy: -266.233724 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -587.250593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.250593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250593 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -198.522 Base-Backbone interact. energy: -0.182 local terms energy: -232.898080 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -526.272122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.272122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272122 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -161.811 Base-Backbone interact. energy: 0.251 local terms energy: -223.891130 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -482.105366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105366 (E_RNA) where: Base-Base interactions energy: -281.289 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.263 local terms energy: -200.553478 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -371.157461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.157461 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -120.479 Base-Backbone interact. energy: 0.530 local terms energy: -202.581495 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.200000 Total energy: -282.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.286218 (E_RNA) where: Base-Base interactions energy: -108.300 where: short stacking energy: -95.399 Base-Backbone interact. energy: 1.035 local terms energy: -175.308592 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -253.109267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.109267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.109267 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -72.311 Base-Backbone interact. energy: 0.158 local terms energy: -164.852588 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: 8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -226.793445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793445 (E_RNA) where: Base-Base interactions energy: -90.134 where: short stacking energy: -74.102 Base-Backbone interact. energy: 3.429 local terms energy: -141.383665 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: 8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -226.177643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.177643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.177643 (E_RNA) where: Base-Base interactions energy: -72.085 where: short stacking energy: -67.870 Base-Backbone interact. energy: 0.897 local terms energy: -154.989137 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: 8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -701.495131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.495131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.495131 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.132 local terms energy: -267.519595 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 0.950000 Total energy: -662.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.533573 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -176.858 Base-Backbone interact. energy: 0.495 local terms energy: -244.031956 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -596.335232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335232 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -187.352 Base-Backbone interact. energy: -1.751 local terms energy: -248.723307 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -543.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542894 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -170.689 Base-Backbone interact. energy: 2.729 local terms energy: -213.160895 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.375608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375608 (E_RNA) where: Base-Base interactions energy: -302.488 where: short stacking energy: -156.826 Base-Backbone interact. energy: 1.415 local terms energy: -231.301937 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -346.424798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.424798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.424798 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.458 local terms energy: -196.570449 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -13.919 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -287.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.257170 (E_RNA) where: Base-Base interactions energy: -99.341 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.202 local terms energy: -187.713795 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.250000 Total energy: -238.971840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971840 (E_RNA) where: Base-Base interactions energy: -75.547 where: short stacking energy: -66.273 Base-Backbone interact. energy: 1.921 local terms energy: -165.345633 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.300000 Total energy: -243.545033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.545033 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -73.006 Base-Backbone interact. energy: -1.051 local terms energy: -163.178367 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: 10.047 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.350000 Total energy: -217.501155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.501155 (E_RNA) where: Base-Base interactions energy: -63.118 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.796 local terms energy: -153.588022 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -706.698648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.698648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.698648 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -234.239 Base-Backbone interact. energy: -0.939 local terms energy: -263.806689 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -668.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.306604 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -211.248 Base-Backbone interact. energy: -1.759 local terms energy: -238.995929 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.000000 Total energy: -586.364872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.364872 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.278 local terms energy: -233.366380 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -567.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278637 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -176.048 Base-Backbone interact. energy: -1.620 local terms energy: -230.296496 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -528.748326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748326 (E_RNA) where: Base-Base interactions energy: -317.762 where: short stacking energy: -179.638 Base-Backbone interact. energy: 2.245 local terms energy: -213.231289 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.150000 Total energy: -380.353032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.353032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.353032 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -144.963 Base-Backbone interact. energy: 0.491 local terms energy: -197.165974 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.200000 Total energy: -308.605655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605655 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.801 local terms energy: -170.013106 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -269.451911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.451911 (E_RNA) where: Base-Base interactions energy: -93.459 where: short stacking energy: -88.197 Base-Backbone interact. energy: 1.544 local terms energy: -177.536687 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.300000 Total energy: -256.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.758392 (E_RNA) where: Base-Base interactions energy: -101.114 where: short stacking energy: -82.604 Base-Backbone interact. energy: 1.045 local terms energy: -156.689241 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.350000 Total energy: -221.023749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.023749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023749 (E_RNA) where: Base-Base interactions energy: -86.456 where: short stacking energy: -65.598 Base-Backbone interact. energy: -1.369 local terms energy: -133.198960 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -735.275085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.275085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.275085 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -231.230 Base-Backbone interact. energy: -3.573 local terms energy: -281.905953 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 0.950000 Total energy: -644.521173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.521173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.521173 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -181.234 Base-Backbone interact. energy: -2.031 local terms energy: -231.016801 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -593.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701010 (E_RNA) where: Base-Base interactions energy: -352.695 where: short stacking energy: -164.648 Base-Backbone interact. energy: -2.582 local terms energy: -240.250129 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -569.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479235 (E_RNA) where: Base-Base interactions energy: -354.670 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.927 local terms energy: -213.882124 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -516.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106237 (E_RNA) where: Base-Base interactions energy: -288.602 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.771 local terms energy: -226.733489 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.150000 Total energy: -302.028501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028501 (E_RNA) where: Base-Base interactions energy: -114.697 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.487 local terms energy: -186.844002 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -305.886491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.886491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.886491 (E_RNA) where: Base-Base interactions energy: -123.008 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.798 local terms energy: -184.458549 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -257.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664926 (E_RNA) where: Base-Base interactions energy: -84.673 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.105 local terms energy: -173.653471 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -246.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.475542 (E_RNA) where: Base-Base interactions energy: -80.532 where: short stacking energy: -68.440 Base-Backbone interact. energy: -1.076 local terms energy: -164.866768 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: 6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -239.194112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194112 (E_RNA) where: Base-Base interactions energy: -82.048 where: short stacking energy: -77.339 Base-Backbone interact. energy: 0.263 local terms energy: -157.409316 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -724.605118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.605118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.605118 (E_RNA) where: Base-Base interactions energy: -464.844 where: short stacking energy: -241.693 Base-Backbone interact. energy: -0.036 local terms energy: -259.725430 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -659.546337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.546337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.546337 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -184.807 Base-Backbone interact. energy: -1.209 local terms energy: -245.888511 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.000000 Total energy: -644.031704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.031704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.031704 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -204.314 Base-Backbone interact. energy: -0.725 local terms energy: -255.294202 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -597.690106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690106 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -182.883 Base-Backbone interact. energy: 2.308 local terms energy: -247.317270 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -508.916543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916543 (E_RNA) where: Base-Base interactions energy: -291.889 where: short stacking energy: -165.815 Base-Backbone interact. energy: 0.413 local terms energy: -217.626403 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -306.728697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.728697 (E_RNA) where: Base-Base interactions energy: -104.473 where: short stacking energy: -100.536 Base-Backbone interact. energy: -2.176 local terms energy: -200.079336 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.200000 Total energy: -274.058199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.058199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.058199 (E_RNA) where: Base-Base interactions energy: -112.991 where: short stacking energy: -94.477 Base-Backbone interact. energy: 0.040 local terms energy: -161.106952 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -256.277437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277437 (E_RNA) where: Base-Base interactions energy: -98.583 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.598 local terms energy: -160.709841 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -238.462151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.462151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.462151 (E_RNA) where: Base-Base interactions energy: -88.733 where: short stacking energy: -69.077 Base-Backbone interact. energy: 0.469 local terms energy: -150.198122 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: 13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -258.262266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.262266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.262266 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.227 local terms energy: -156.462221 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: 16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -703.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.755686 (E_RNA) where: Base-Base interactions energy: -461.152 where: short stacking energy: -196.434 Base-Backbone interact. energy: -3.682 local terms energy: -240.232323 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -682.204061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.204061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.204061 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.429 local terms energy: -264.850235 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.000000 Total energy: -634.909686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.909686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.909686 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.306 local terms energy: -240.954982 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -598.450086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450086 (E_RNA) where: Base-Base interactions energy: -364.966 where: short stacking energy: -197.786 Base-Backbone interact. energy: 0.522 local terms energy: -234.054159 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -476.199499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199499 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.291 local terms energy: -210.997714 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.150000 Total energy: -318.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111948 (E_RNA) where: Base-Base interactions energy: -122.279 where: short stacking energy: -102.606 Base-Backbone interact. energy: -1.064 local terms energy: -194.768919 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.200000 Total energy: -284.960713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960713 (E_RNA) where: Base-Base interactions energy: -110.577 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.366 local terms energy: -174.609454 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -258.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989493 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -78.398 Base-Backbone interact. energy: 0.990 local terms energy: -163.859421 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: 6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -267.109112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.109112 (E_RNA) where: Base-Base interactions energy: -94.504 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.176 local terms energy: -172.450288 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -223.612196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612196 (E_RNA) where: Base-Base interactions energy: -58.291 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.970 local terms energy: -164.350920 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: 10.588 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 0.900000 Total energy: -717.648298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.648298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.648298 (E_RNA) where: Base-Base interactions energy: -468.222 where: short stacking energy: -209.846 Base-Backbone interact. energy: -0.439 local terms energy: -248.986475 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -671.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.887688 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -208.727 Base-Backbone interact. energy: -1.318 local terms energy: -253.252771 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -629.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.195080 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.784 local terms energy: -244.468300 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.050000 Total energy: -541.923152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.923152 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.648 local terms energy: -239.735047 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.100000 Total energy: -495.611222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.611222 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.476 local terms energy: -212.506472 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -276.898357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898357 (E_RNA) where: Base-Base interactions energy: -97.847 where: short stacking energy: -88.941 Base-Backbone interact. energy: -1.722 local terms energy: -177.329336 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.200000 Total energy: -291.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.822318 (E_RNA) where: Base-Base interactions energy: -111.450 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.648 local terms energy: -179.723923 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.250000 Total energy: -274.495734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.495734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495734 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -90.713 Base-Backbone interact. energy: 0.344 local terms energy: -158.567577 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.300000 Total energy: -227.595866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.595866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.595866 (E_RNA) where: Base-Base interactions energy: -85.820 where: short stacking energy: -74.622 Base-Backbone interact. energy: 2.265 local terms energy: -149.939837 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: 7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -229.124892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.124892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.124892 (E_RNA) where: Base-Base interactions energy: -86.460 where: short stacking energy: -71.688 Base-Backbone interact. energy: 1.855 local terms energy: -145.480853 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -725.344783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.344783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.344783 (E_RNA) where: Base-Base interactions energy: -463.600 where: short stacking energy: -198.645 Base-Backbone interact. energy: -1.362 local terms energy: -260.382382 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -657.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.560359 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -185.369 Base-Backbone interact. energy: -0.345 local terms energy: -245.596635 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -622.140773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140773 (E_RNA) where: Base-Base interactions energy: -368.656 where: short stacking energy: -220.594 Base-Backbone interact. energy: -1.179 local terms energy: -252.415791 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -570.914588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914588 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -177.568 Base-Backbone interact. energy: -1.280 local terms energy: -226.541937 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -436.353343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.353343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.353343 (E_RNA) where: Base-Base interactions energy: -236.820 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.028 local terms energy: -199.561255 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.150000 Total energy: -299.309291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.309291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.309291 (E_RNA) where: Base-Base interactions energy: -118.891 where: short stacking energy: -103.952 Base-Backbone interact. energy: 1.117 local terms energy: -181.534576 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -300.558086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558086 (E_RNA) where: Base-Base interactions energy: -116.338 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.391 local terms energy: -184.200492 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -260.916637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.916637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.916637 (E_RNA) where: Base-Base interactions energy: -96.847 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.919 local terms energy: -166.075688 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -265.864995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.864995 (E_RNA) where: Base-Base interactions energy: -115.870 where: short stacking energy: -85.312 Base-Backbone interact. energy: -1.537 local terms energy: -149.846872 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -227.952873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.952873 (E_RNA) where: Base-Base interactions energy: -71.327 where: short stacking energy: -63.049 Base-Backbone interact. energy: -1.351 local terms energy: -155.754800 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -716.533986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.533986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.533986 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -192.911 Base-Backbone interact. energy: -0.059 local terms energy: -272.077486 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.950000 Total energy: -640.046632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.046632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.046632 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -235.927 Base-Backbone interact. energy: -0.690 local terms energy: -254.511361 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -605.959688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959688 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.001 local terms energy: -245.757725 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -543.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201707 (E_RNA) where: Base-Base interactions energy: -317.975 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.781 local terms energy: -225.488280 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -482.393027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393027 (E_RNA) where: Base-Base interactions energy: -283.985 where: short stacking energy: -153.124 Base-Backbone interact. energy: 1.031 local terms energy: -201.299174 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -277.648899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.648899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.648899 (E_RNA) where: Base-Base interactions energy: -122.990 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.584 local terms energy: -154.074995 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.200000 Total energy: -273.361349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.361349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.361349 (E_RNA) where: Base-Base interactions energy: -110.902 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.666 local terms energy: -161.793777 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -260.677937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677937 (E_RNA) where: Base-Base interactions energy: -88.017 where: short stacking energy: -68.984 Base-Backbone interact. energy: 1.768 local terms energy: -174.670002 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: 10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -269.912756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.912756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.912756 (E_RNA) where: Base-Base interactions energy: -97.278 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.361 local terms energy: -172.273971 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -213.873398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873398 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.643 local terms energy: -137.703077 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: 6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -722.531522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.531522 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.863 local terms energy: -262.655371 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -640.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.316160 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -224.426 Base-Backbone interact. energy: -0.127 local terms energy: -257.606156 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -624.568475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.568475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.568475 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -192.142 Base-Backbone interact. energy: 0.303 local terms energy: -243.076601 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.050000 Total energy: -535.643320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643320 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -175.037 Base-Backbone interact. energy: -1.358 local terms energy: -226.698698 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.100000 Total energy: -512.578771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.578771 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -177.855 Base-Backbone interact. energy: 5.671 local terms energy: -209.347251 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -305.128278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128278 (E_RNA) where: Base-Base interactions energy: -115.682 where: short stacking energy: -112.248 Base-Backbone interact. energy: 0.125 local terms energy: -189.570767 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.200000 Total energy: -271.346964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346964 (E_RNA) where: Base-Base interactions energy: -105.331 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.270 local terms energy: -165.746276 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -229.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.958546 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -68.067 Base-Backbone interact. energy: -1.757 local terms energy: -155.950876 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 9.935 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.300000 Total energy: -243.963169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.963169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963169 (E_RNA) where: Base-Base interactions energy: -88.885 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.694 local terms energy: -154.384312 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -7.240 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -225.402363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402363 (E_RNA) where: Base-Base interactions energy: -66.704 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.568 local terms energy: -158.130710 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -734.791568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.791568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.791568 (E_RNA) where: Base-Base interactions energy: -488.439 where: short stacking energy: -207.189 Base-Backbone interact. energy: -1.156 local terms energy: -245.355410 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -655.932030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.932030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.932030 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -243.097 Base-Backbone interact. energy: -1.413 local terms energy: -255.768528 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -633.003833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.003833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.003833 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -188.510 Base-Backbone interact. energy: -3.480 local terms energy: -243.251360 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.050000 Total energy: -563.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801571 (E_RNA) where: Base-Base interactions energy: -337.546 where: short stacking energy: -155.866 Base-Backbone interact. energy: 1.344 local terms energy: -228.981836 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -480.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083387 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.349 local terms energy: -227.831431 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -311.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.795317 (E_RNA) where: Base-Base interactions energy: -107.127 where: short stacking energy: -105.864 Base-Backbone interact. energy: 2.025 local terms energy: -207.620960 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -303.421480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.421480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.421480 (E_RNA) where: Base-Base interactions energy: -122.278 where: short stacking energy: -83.716 Base-Backbone interact. energy: -1.714 local terms energy: -179.429356 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -279.787843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.787843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787843 (E_RNA) where: Base-Base interactions energy: -100.976 where: short stacking energy: -79.828 Base-Backbone interact. energy: 5.123 local terms energy: -185.169876 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -241.990645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.990645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.990645 (E_RNA) where: Base-Base interactions energy: -89.381 where: short stacking energy: -76.561 Base-Backbone interact. energy: -1.044 local terms energy: -151.565930 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -222.882319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.882319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.882319 (E_RNA) where: Base-Base interactions energy: -78.239 where: short stacking energy: -68.207 Base-Backbone interact. energy: 0.161 local terms energy: -144.831061 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: 6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -730.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.520881 (E_RNA) where: Base-Base interactions energy: -494.071 where: short stacking energy: -208.264 Base-Backbone interact. energy: -0.871 local terms energy: -235.808893 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -685.763683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.763683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763683 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -226.940 Base-Backbone interact. energy: -1.371 local terms energy: -263.459821 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -630.027640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.027640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.027640 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -175.758 Base-Backbone interact. energy: -2.146 local terms energy: -255.463935 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -532.298136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298136 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.386 local terms energy: -216.617690 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.100000 Total energy: -483.382336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382336 (E_RNA) where: Base-Base interactions energy: -260.924 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.128 local terms energy: -222.330346 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -301.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.546646 (E_RNA) where: Base-Base interactions energy: -115.303 where: short stacking energy: -97.655 Base-Backbone interact. energy: 1.455 local terms energy: -187.698402 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.200000 Total energy: -335.204000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204000 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -108.425 Base-Backbone interact. energy: 0.058 local terms energy: -187.082163 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -276.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.476717 (E_RNA) where: Base-Base interactions energy: -103.350 where: short stacking energy: -77.935 Base-Backbone interact. energy: 2.532 local terms energy: -175.658542 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.300000 Total energy: -252.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.920494 (E_RNA) where: Base-Base interactions energy: -96.431 where: short stacking energy: -85.445 Base-Backbone interact. energy: 0.097 local terms energy: -157.056110 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: 8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -223.913217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.913217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.913217 (E_RNA) where: Base-Base interactions energy: -79.164 where: short stacking energy: -73.026 Base-Backbone interact. energy: 1.193 local terms energy: -147.541141 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: 4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -724.061094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.061094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.061094 (E_RNA) where: Base-Base interactions energy: -456.715 where: short stacking energy: -199.152 Base-Backbone interact. energy: 2.874 local terms energy: -270.220040 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 0.950000 Total energy: -664.427643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.427643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.427643 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -209.847 Base-Backbone interact. energy: 0.776 local terms energy: -251.067852 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -548.776560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.776560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776560 (E_RNA) where: Base-Base interactions energy: -320.261 where: short stacking energy: -202.604 Base-Backbone interact. energy: 4.696 local terms energy: -233.211102 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -492.364467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364467 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.838 local terms energy: -227.381976 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -508.050268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050268 (E_RNA) where: Base-Base interactions energy: -264.961 where: short stacking energy: -150.419 Base-Backbone interact. energy: 0.059 local terms energy: -243.148451 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.150000 Total energy: -378.495719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495719 (E_RNA) where: Base-Base interactions energy: -181.548 where: short stacking energy: -113.474 Base-Backbone interact. energy: -1.112 local terms energy: -195.835942 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -293.724705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.724705 (E_RNA) where: Base-Base interactions energy: -121.276 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.652 local terms energy: -172.484932 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -283.858920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.858920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.858920 (E_RNA) where: Base-Base interactions energy: -113.675 where: short stacking energy: -71.950 Base-Backbone interact. energy: -1.172 local terms energy: -170.833218 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -223.151026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.151026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.151026 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -60.367 Base-Backbone interact. energy: -1.011 local terms energy: -152.327225 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -219.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.568972 (E_RNA) where: Base-Base interactions energy: -72.266 where: short stacking energy: -56.822 Base-Backbone interact. energy: 1.006 local terms energy: -148.308625 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 0.900000 Total energy: -722.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.865381 (E_RNA) where: Base-Base interactions energy: -462.589 where: short stacking energy: -189.791 Base-Backbone interact. energy: -0.059 local terms energy: -260.216806 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 0.950000 Total energy: -663.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.896023 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -221.613 Base-Backbone interact. energy: 1.567 local terms energy: -255.555688 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -540.311614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.311614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311614 (E_RNA) where: Base-Base interactions energy: -296.801 where: short stacking energy: -167.889 Base-Backbone interact. energy: -1.345 local terms energy: -242.165782 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -525.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625763 (E_RNA) where: Base-Base interactions energy: -292.218 where: short stacking energy: -172.653 Base-Backbone interact. energy: -1.325 local terms energy: -232.082762 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -490.973815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973815 (E_RNA) where: Base-Base interactions energy: -259.358 where: short stacking energy: -165.437 Base-Backbone interact. energy: -2.536 local terms energy: -229.080093 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -374.869997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869997 (E_RNA) where: Base-Base interactions energy: -188.312 where: short stacking energy: -108.891 Base-Backbone interact. energy: -1.569 local terms energy: -184.989351 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -281.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.197189 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.365 local terms energy: -158.214232 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -270.697690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697690 (E_RNA) where: Base-Base interactions energy: -110.351 where: short stacking energy: -88.144 Base-Backbone interact. energy: 0.741 local terms energy: -161.087466 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.300000 Total energy: -251.723017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.723017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.723017 (E_RNA) where: Base-Base interactions energy: -95.967 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.888 local terms energy: -154.867699 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: 12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -222.329639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.329639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.329639 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -45.778 Base-Backbone interact. energy: 3.276 local terms energy: -166.626994 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_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: 53 Temperature: 0.900000 Total energy: -734.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.900649 (E_RNA) where: Base-Base interactions energy: -467.303 where: short stacking energy: -209.655 Base-Backbone interact. energy: -0.783 local terms energy: -266.896461 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -658.349562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.349562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.349562 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -216.931 Base-Backbone interact. energy: -0.619 local terms energy: -251.916242 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -565.247713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247713 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.455 local terms energy: -237.872879 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.050000 Total energy: -506.959057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959057 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.523 local terms energy: -231.027330 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -486.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.755025 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.242 local terms energy: -219.426344 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -374.515660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515660 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.480 local terms energy: -188.124447 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -291.484014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.484014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484014 (E_RNA) where: Base-Base interactions energy: -129.942 where: short stacking energy: -102.041 Base-Backbone interact. energy: 4.534 local terms energy: -166.076081 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -288.459238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.459238 (E_RNA) where: Base-Base interactions energy: -103.182 where: short stacking energy: -101.476 Base-Backbone interact. energy: -2.032 local terms energy: -183.245513 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -241.702121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.702121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.702121 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -77.992 Base-Backbone interact. energy: -1.194 local terms energy: -153.387150 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -227.077282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.077282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.077282 (E_RNA) where: Base-Base interactions energy: -79.769 where: short stacking energy: -77.007 Base-Backbone interact. energy: 1.349 local terms energy: -148.656370 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -713.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.022987 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -225.040 Base-Backbone interact. energy: -0.998 local terms energy: -266.091794 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 0.950000 Total energy: -692.784812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.784812 (E_RNA) where: Base-Base interactions energy: -449.106 where: short stacking energy: -227.373 Base-Backbone interact. energy: 0.464 local terms energy: -244.489156 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -567.153055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153055 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -184.889 Base-Backbone interact. energy: 0.337 local terms energy: -225.795256 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.050000 Total energy: -531.436004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.436004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.436004 (E_RNA) where: Base-Base interactions energy: -310.974 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.264 local terms energy: -220.197838 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -475.013568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013568 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.817 local terms energy: -222.152238 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -31.306 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -361.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.253060 (E_RNA) where: Base-Base interactions energy: -158.089 where: short stacking energy: -109.525 Base-Backbone interact. energy: -1.386 local terms energy: -201.778307 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.200000 Total energy: -297.860896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860896 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -90.116 Base-Backbone interact. energy: 4.636 local terms energy: -186.911043 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -273.649236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.649236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.649236 (E_RNA) where: Base-Base interactions energy: -96.967 where: short stacking energy: -94.205 Base-Backbone interact. energy: 1.115 local terms energy: -178.121575 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -246.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.172771 (E_RNA) where: Base-Base interactions energy: -73.432 where: short stacking energy: -54.575 Base-Backbone interact. energy: -1.081 local terms energy: -172.182401 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -235.484855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.484855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.484855 (E_RNA) where: Base-Base interactions energy: -83.304 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.813 local terms energy: -151.368284 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -731.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.895472 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -229.520 Base-Backbone interact. energy: -1.585 local terms energy: -262.994616 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -684.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.051198 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -214.943 Base-Backbone interact. energy: -0.880 local terms energy: -261.450282 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -55.961 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -586.923479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923479 (E_RNA) where: Base-Base interactions energy: -355.487 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.072 local terms energy: -231.364658 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.050000 Total energy: -514.147106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147106 (E_RNA) where: Base-Base interactions energy: -293.769 where: short stacking energy: -175.620 Base-Backbone interact. energy: 1.668 local terms energy: -222.045687 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -451.174615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.174615 (E_RNA) where: Base-Base interactions energy: -236.273 where: short stacking energy: -142.827 Base-Backbone interact. energy: 0.230 local terms energy: -215.132164 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -378.684749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.684749 (E_RNA) where: Base-Base interactions energy: -177.449 where: short stacking energy: -125.174 Base-Backbone interact. energy: 0.086 local terms energy: -201.321756 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -19.184 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -270.930284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.930284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.930284 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -97.324 Base-Backbone interact. energy: 0.002 local terms energy: -167.275700 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -280.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.925113 (E_RNA) where: Base-Base interactions energy: -94.933 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.563 local terms energy: -185.428490 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -63.992 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.300000 Total energy: -257.139151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.139151 (E_RNA) where: Base-Base interactions energy: -91.899 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.928 local terms energy: -164.311587 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -223.132822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.132822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.132822 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -64.185 Base-Backbone interact. energy: 4.654 local terms energy: -165.815201 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: 11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -697.685275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.685275 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -227.565 Base-Backbone interact. energy: -0.405 local terms energy: -276.026464 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -671.759021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.759021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.759021 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -197.874 Base-Backbone interact. energy: 0.529 local terms energy: -243.167774 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -566.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489723 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -204.388 Base-Backbone interact. energy: 1.183 local terms energy: -248.035093 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -594.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035209 (E_RNA) where: Base-Base interactions energy: -343.847 where: short stacking energy: -175.531 Base-Backbone interact. energy: 0.222 local terms energy: -250.409764 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.100000 Total energy: -455.314854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314854 (E_RNA) where: Base-Base interactions energy: -247.066 where: short stacking energy: -150.063 Base-Backbone interact. energy: 2.187 local terms energy: -210.436622 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -379.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886584 (E_RNA) where: Base-Base interactions energy: -188.821 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.987 local terms energy: -190.078366 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.200000 Total energy: -302.564460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.564460 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.536 local terms energy: -177.928298 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.250000 Total energy: -262.065806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.065806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.065806 (E_RNA) where: Base-Base interactions energy: -101.509 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.264 local terms energy: -160.292768 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -257.689820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.689820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.689820 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.441 local terms energy: -171.155873 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.350000 Total energy: -239.042732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.042732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042732 (E_RNA) where: Base-Base interactions energy: -95.241 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.267 local terms energy: -144.785084 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -694.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.804912 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -229.082 Base-Backbone interact. energy: -0.672 local terms energy: -243.315257 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 0.950000 Total energy: -689.450479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.450479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.450479 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -193.257 Base-Backbone interact. energy: -2.110 local terms energy: -247.062414 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -545.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892253 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.496 local terms energy: -227.676591 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.050000 Total energy: -613.115426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.115426 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -179.390 Base-Backbone interact. energy: -1.599 local terms energy: -240.108310 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -453.046004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046004 (E_RNA) where: Base-Base interactions energy: -239.879 where: short stacking energy: -148.391 Base-Backbone interact. energy: 0.643 local terms energy: -213.809585 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -326.360340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.360340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.360340 (E_RNA) where: Base-Base interactions energy: -129.904 where: short stacking energy: -128.242 Base-Backbone interact. energy: -1.747 local terms energy: -195.058789 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -358.694949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.694949 (E_RNA) where: Base-Base interactions energy: -185.364 where: short stacking energy: -121.381 Base-Backbone interact. energy: 0.506 local terms energy: -173.836190 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -251.876624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.876624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.876624 (E_RNA) where: Base-Base interactions energy: -86.807 where: short stacking energy: -64.307 Base-Backbone interact. energy: 0.042 local terms energy: -165.111715 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: 7.786 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.300000 Total energy: -231.326474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.326474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.326474 (E_RNA) where: Base-Base interactions energy: -75.664 where: short stacking energy: -63.229 Base-Backbone interact. energy: -1.539 local terms energy: -154.123367 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: 9.891 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.350000 Total energy: -218.251731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251731 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.401 local terms energy: -145.264190 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -698.715663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.715663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.715663 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -210.416 Base-Backbone interact. energy: -1.044 local terms energy: -274.130605 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -671.473651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.473651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.473651 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -204.640 Base-Backbone interact. energy: -0.828 local terms energy: -259.737757 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -615.971503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.971503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971503 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -178.520 Base-Backbone interact. energy: -1.237 local terms energy: -255.581920 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -537.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069210 (E_RNA) where: Base-Base interactions energy: -296.913 where: short stacking energy: -185.917 Base-Backbone interact. energy: -0.093 local terms energy: -240.480094 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -475.638760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638760 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -159.670 Base-Backbone interact. energy: -1.030 local terms energy: -218.600213 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -357.819933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.819933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.819933 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.529 local terms energy: -162.324469 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -313.865162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.865162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865162 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -123.562 Base-Backbone interact. energy: 1.342 local terms energy: -165.119490 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -271.385607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.385607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385607 (E_RNA) where: Base-Base interactions energy: -91.444 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.369 local terms energy: -179.572203 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: 7.976 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.300000 Total energy: -248.236285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236285 (E_RNA) where: Base-Base interactions energy: -85.697 where: short stacking energy: -75.772 Base-Backbone interact. energy: 1.376 local terms energy: -163.914834 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -243.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560057 (E_RNA) where: Base-Base interactions energy: -93.874 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.302 local terms energy: -149.384258 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -703.521342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.521342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.521342 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -226.250 Base-Backbone interact. energy: -1.856 local terms energy: -267.769175 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 0.950000 Total energy: -654.979153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.979153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.979153 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -195.941 Base-Backbone interact. energy: -1.378 local terms energy: -262.326593 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -646.051755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.051755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.051755 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -204.484 Base-Backbone interact. energy: -1.254 local terms energy: -223.110974 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -533.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223621 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.019 local terms energy: -229.074395 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.100000 Total energy: -480.347948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.347948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347948 (E_RNA) where: Base-Base interactions energy: -283.845 where: short stacking energy: -138.897 Base-Backbone interact. energy: 1.034 local terms energy: -197.537112 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -349.045464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.045464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.045464 (E_RNA) where: Base-Base interactions energy: -162.206 where: short stacking energy: -119.918 Base-Backbone interact. energy: -1.105 local terms energy: -185.734171 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -285.940495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.940495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.940495 (E_RNA) where: Base-Base interactions energy: -102.593 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.761 local terms energy: -182.587247 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -255.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.217150 (E_RNA) where: Base-Base interactions energy: -89.748 where: short stacking energy: -88.997 Base-Backbone interact. energy: 1.813 local terms energy: -167.281549 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.300000 Total energy: -247.036260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.036260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.036260 (E_RNA) where: Base-Base interactions energy: -75.101 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.447 local terms energy: -171.488518 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -225.092334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.092334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.092334 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -52.588 Base-Backbone interact. energy: -1.179 local terms energy: -162.677553 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 0.000 (S_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: 60 Temperature: 0.900000 Total energy: -675.815467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.815467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.815467 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -209.467 Base-Backbone interact. energy: 0.992 local terms energy: -260.303719 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 0.950000 Total energy: -654.858721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.858721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.858721 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -194.395 Base-Backbone interact. energy: 0.723 local terms energy: -261.263280 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -639.946907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.946907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.946907 (E_RNA) where: Base-Base interactions energy: -416.927 where: short stacking energy: -177.417 Base-Backbone interact. energy: -0.733 local terms energy: -222.287496 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -527.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.052763 (E_RNA) where: Base-Base interactions energy: -289.138 where: short stacking energy: -188.854 Base-Backbone interact. energy: -1.349 local terms energy: -236.565556 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -465.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400574 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.857 local terms energy: -200.202691 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.150000 Total energy: -391.178853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.178853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.178853 (E_RNA) where: Base-Base interactions energy: -190.844 where: short stacking energy: -100.501 Base-Backbone interact. energy: 0.076 local terms energy: -202.133380 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -278.813306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.813306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.813306 (E_RNA) where: Base-Base interactions energy: -122.025 where: short stacking energy: -72.583 Base-Backbone interact. energy: 1.967 local terms energy: -158.755026 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -259.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.412618 (E_RNA) where: Base-Base interactions energy: -94.806 where: short stacking energy: -81.526 Base-Backbone interact. energy: 1.027 local terms energy: -165.633353 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: 3.886 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.300000 Total energy: -265.176874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.176874 (E_RNA) where: Base-Base interactions energy: -110.101 where: short stacking energy: -83.886 Base-Backbone interact. energy: 0.688 local terms energy: -155.764119 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.350000 Total energy: -205.539559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.539559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.539559 (E_RNA) where: Base-Base interactions energy: -65.034 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.947 local terms energy: -139.558772 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: 2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -662.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.897686 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -179.631 Base-Backbone interact. energy: -2.605 local terms energy: -249.940876 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -661.773791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.773791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.773791 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -215.920 Base-Backbone interact. energy: 4.393 local terms energy: -259.898171 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -648.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.482552 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -189.310 Base-Backbone interact. energy: 0.878 local terms energy: -236.994360 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -514.665817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.665817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.665817 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -161.396 Base-Backbone interact. energy: -2.042 local terms energy: -230.404922 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.100000 Total energy: -488.361810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.361810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361810 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -167.528 Base-Backbone interact. energy: 0.234 local terms energy: -220.883678 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -381.799897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.799897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.799897 (E_RNA) where: Base-Base interactions energy: -192.005 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.808 local terms energy: -188.987086 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.200000 Total energy: -283.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325578 (E_RNA) where: Base-Base interactions energy: -111.341 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.557 local terms energy: -171.427430 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.250000 Total energy: -263.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.812705 (E_RNA) where: Base-Base interactions energy: -89.239 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.898 local terms energy: -173.767601 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -253.465767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.465767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.465767 (E_RNA) where: Base-Base interactions energy: -100.238 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.242 local terms energy: -155.709125 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -234.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.578965 (E_RNA) where: Base-Base interactions energy: -97.267 where: short stacking energy: -79.246 Base-Backbone interact. energy: 6.341 local terms energy: -143.652791 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -711.652996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.652996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.652996 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -242.956 Base-Backbone interact. energy: -0.780 local terms energy: -270.305353 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -652.232161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.232161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.232161 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -211.641 Base-Backbone interact. energy: -1.967 local terms energy: -245.722843 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -679.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.689622 (E_RNA) where: Base-Base interactions energy: -449.130 where: short stacking energy: -177.826 Base-Backbone interact. energy: 0.013 local terms energy: -232.730851 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -503.845710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.845710 (E_RNA) where: Base-Base interactions energy: -278.054 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.802 local terms energy: -224.989934 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -390.946954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.946954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.946954 (E_RNA) where: Base-Base interactions energy: -202.804 where: short stacking energy: -112.341 Base-Backbone interact. energy: 0.893 local terms energy: -189.890193 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -463.263954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.263954 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -155.783 Base-Backbone interact. energy: 1.023 local terms energy: -216.488727 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -280.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.532207 (E_RNA) where: Base-Base interactions energy: -85.040 where: short stacking energy: -74.930 Base-Backbone interact. energy: 0.550 local terms energy: -196.042448 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -272.705762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.705762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.705762 (E_RNA) where: Base-Base interactions energy: -99.167 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.298 local terms energy: -173.240935 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.300000 Total energy: -249.348122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.348122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.348122 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.497 local terms energy: -180.336128 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: 10.831 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.350000 Total energy: -219.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546691 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.228 local terms energy: -149.559229 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: 6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -691.415777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.415777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.415777 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -234.257 Base-Backbone interact. energy: -0.568 local terms energy: -262.611721 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -677.040689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.040689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.040689 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -196.909 Base-Backbone interact. energy: -0.919 local terms energy: -267.485633 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -642.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.994390 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -188.135 Base-Backbone interact. energy: -0.120 local terms energy: -240.065031 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -503.144490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.144490 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.446 local terms energy: -233.033106 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -412.351274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.351274 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.929 local terms energy: -210.347895 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -439.821366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.821366 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.374 local terms energy: -209.895279 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -285.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.943979 (E_RNA) where: Base-Base interactions energy: -112.630 where: short stacking energy: -99.433 Base-Backbone interact. energy: 0.056 local terms energy: -173.461902 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -243.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.712744 (E_RNA) where: Base-Base interactions energy: -78.752 where: short stacking energy: -76.254 Base-Backbone interact. energy: -1.454 local terms energy: -163.506937 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -262.122898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.122898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.122898 (E_RNA) where: Base-Base interactions energy: -90.822 where: short stacking energy: -72.395 Base-Backbone interact. energy: 0.384 local terms energy: -171.685229 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -229.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.588957 (E_RNA) where: Base-Base interactions energy: -78.501 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.547 local terms energy: -150.540900 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: 10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -729.800248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.800248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.800248 (E_RNA) where: Base-Base interactions energy: -454.863 where: short stacking energy: -229.881 Base-Backbone interact. energy: -0.848 local terms energy: -274.089348 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -56.839 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -637.461195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.461195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.461195 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -184.632 Base-Backbone interact. energy: -1.460 local terms energy: -244.623142 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -648.514839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.514839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.514839 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -192.899 Base-Backbone interact. energy: -0.461 local terms energy: -231.511632 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -498.976459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.976459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.976459 (E_RNA) where: Base-Base interactions energy: -276.465 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.067 local terms energy: -223.290354 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -474.005425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.005425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.005425 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.544 local terms energy: -212.196040 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.150000 Total energy: -392.027657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027657 (E_RNA) where: Base-Base interactions energy: -201.638 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.745 local terms energy: -189.644415 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.200000 Total energy: -309.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.495587 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.595 local terms energy: -181.730152 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -277.025634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025634 (E_RNA) where: Base-Base interactions energy: -104.288 where: short stacking energy: -81.293 Base-Backbone interact. energy: -3.131 local terms energy: -174.606787 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -250.642030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642030 (E_RNA) where: Base-Base interactions energy: -89.930 where: short stacking energy: -77.299 Base-Backbone interact. energy: -1.464 local terms energy: -159.248264 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.350000 Total energy: -237.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.170390 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -72.714 Base-Backbone interact. energy: 0.411 local terms energy: -146.529952 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -759.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.315810 (E_RNA) where: Base-Base interactions energy: -483.665 where: short stacking energy: -237.883 Base-Backbone interact. energy: -2.123 local terms energy: -273.528270 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 0.950000 Total energy: -701.799284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.799284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.799284 (E_RNA) where: Base-Base interactions energy: -458.217 where: short stacking energy: -213.135 Base-Backbone interact. energy: -0.794 local terms energy: -242.788164 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -624.401925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.401925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.401925 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -182.164 Base-Backbone interact. energy: -1.066 local terms energy: -247.709544 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -489.026609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.026609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.026609 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.713 local terms energy: -221.918403 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -468.202282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.202282 (E_RNA) where: Base-Base interactions energy: -248.189 where: short stacking energy: -150.116 Base-Backbone interact. energy: -1.795 local terms energy: -218.218407 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.150000 Total energy: -397.893194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.893194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.893194 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.358 local terms energy: -196.677033 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.200000 Total energy: -259.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.216658 (E_RNA) where: Base-Base interactions energy: -98.880 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.698 local terms energy: -160.355250 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -265.498433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.498433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.498433 (E_RNA) where: Base-Base interactions energy: -123.332 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.372 local terms energy: -141.794406 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: 3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -244.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702476 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.629 local terms energy: -147.138226 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.350000 Total energy: -221.127480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127480 (E_RNA) where: Base-Base interactions energy: -90.899 where: short stacking energy: -84.327 Base-Backbone interact. energy: 5.810 local terms energy: -136.038148 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: 6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -737.136537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.136537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.136537 (E_RNA) where: Base-Base interactions energy: -475.048 where: short stacking energy: -231.647 Base-Backbone interact. energy: -1.028 local terms energy: -261.060755 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -729.430720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.430720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.430720 (E_RNA) where: Base-Base interactions energy: -468.472 where: short stacking energy: -228.646 Base-Backbone interact. energy: -0.143 local terms energy: -260.816308 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -643.012082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.012082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012082 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -190.780 Base-Backbone interact. energy: 0.692 local terms energy: -238.356103 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.050000 Total energy: -506.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093718 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -190.925 Base-Backbone interact. energy: 1.268 local terms energy: -238.304271 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -457.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546776 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.735 local terms energy: -203.723602 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -403.016494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.016494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016494 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -150.122 Base-Backbone interact. energy: -1.027 local terms energy: -194.038557 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.200000 Total energy: -276.180280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.180280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.180280 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.691 local terms energy: -167.351444 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -265.212628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.212628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.212628 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.527 local terms energy: -163.707253 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.300000 Total energy: -258.914675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914675 (E_RNA) where: Base-Base interactions energy: -109.979 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.127 local terms energy: -149.550594 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -245.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.157938 (E_RNA) where: Base-Base interactions energy: -67.756 where: short stacking energy: -63.957 Base-Backbone interact. energy: -0.609 local terms energy: -178.559525 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -730.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.143241 (E_RNA) where: Base-Base interactions energy: -464.783 where: short stacking energy: -234.995 Base-Backbone interact. energy: 0.570 local terms energy: -265.930668 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -712.450999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.450999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.450999 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -218.441 Base-Backbone interact. energy: 1.200 local terms energy: -267.848283 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -644.105776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.105776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.105776 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -183.413 Base-Backbone interact. energy: 1.627 local terms energy: -242.441563 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -508.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380098 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.393 local terms energy: -220.611348 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -467.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.182793 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.724 local terms energy: -214.948825 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -369.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.972297 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.814 local terms energy: -181.945891 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -306.999060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.999060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.999060 (E_RNA) where: Base-Base interactions energy: -136.813 where: short stacking energy: -107.427 Base-Backbone interact. energy: 0.182 local terms energy: -170.368160 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -263.501234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.501234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.501234 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.169 local terms energy: -176.164908 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.300000 Total energy: -234.998614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.998614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.998614 (E_RNA) where: Base-Base interactions energy: -83.440 where: short stacking energy: -59.793 Base-Backbone interact. energy: 0.907 local terms energy: -152.465601 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: 7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -224.724311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724311 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.752 local terms energy: -146.858990 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -757.895009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.895009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.895009 (E_RNA) where: Base-Base interactions energy: -490.678 where: short stacking energy: -228.177 Base-Backbone interact. energy: -0.621 local terms energy: -268.087869 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -719.991741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.991741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.991741 (E_RNA) where: Base-Base interactions energy: -476.176 where: short stacking energy: -238.830 Base-Backbone interact. energy: -0.643 local terms energy: -243.172823 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -56.461 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -638.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889719 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -210.373 Base-Backbone interact. energy: 2.006 local terms energy: -251.713085 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -505.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704201 (E_RNA) where: Base-Base interactions energy: -272.135 where: short stacking energy: -164.632 Base-Backbone interact. energy: 1.266 local terms energy: -234.835290 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.100000 Total energy: -505.151084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.151084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151084 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -175.982 Base-Backbone interact. energy: 2.707 local terms energy: -229.129251 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.150000 Total energy: -406.708963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.708963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708963 (E_RNA) where: Base-Base interactions energy: -205.567 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.923 local terms energy: -200.353171 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -307.988579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.988579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988579 (E_RNA) where: Base-Base interactions energy: -116.583 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.693 local terms energy: -190.712449 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.250000 Total energy: -272.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048388 (E_RNA) where: Base-Base interactions energy: -99.307 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.700 local terms energy: -172.040925 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.300000 Total energy: -239.030263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.030263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.030263 (E_RNA) where: Base-Base interactions energy: -85.900 where: short stacking energy: -66.919 Base-Backbone interact. energy: 1.466 local terms energy: -155.656092 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -206.143542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.143542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.143542 (E_RNA) where: Base-Base interactions energy: -67.878 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.452 local terms energy: -137.813328 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: 18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -753.893064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.893064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.893064 (E_RNA) where: Base-Base interactions energy: -473.596 where: short stacking energy: -233.231 Base-Backbone interact. energy: -1.267 local terms energy: -279.089719 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -699.998548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.998548 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -235.338 Base-Backbone interact. energy: -0.401 local terms energy: -261.308061 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.000000 Total energy: -657.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.641925 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -215.210 Base-Backbone interact. energy: -1.608 local terms energy: -261.584147 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -496.356094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.356094 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.440 local terms energy: -233.315803 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -493.448172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.448172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448172 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -160.745 Base-Backbone interact. energy: 2.976 local terms energy: -231.794905 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.150000 Total energy: -380.145283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.145283 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -97.744 Base-Backbone interact. energy: -2.226 local terms energy: -184.543469 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.200000 Total energy: -265.888571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888571 (E_RNA) where: Base-Base interactions energy: -117.689 where: short stacking energy: -100.694 Base-Backbone interact. energy: -1.468 local terms energy: -146.791572 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -259.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.794746 (E_RNA) where: Base-Base interactions energy: -96.493 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.805 local terms energy: -163.705602 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -262.799176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.799176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.799176 (E_RNA) where: Base-Base interactions energy: -92.293 where: short stacking energy: -65.452 Base-Backbone interact. energy: 1.974 local terms energy: -172.480199 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.350000 Total energy: -226.529400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529400 (E_RNA) where: Base-Base interactions energy: -84.263 where: short stacking energy: -84.140 Base-Backbone interact. energy: -1.360 local terms energy: -141.348903 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -757.091846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.091846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.091846 (E_RNA) where: Base-Base interactions energy: -477.174 where: short stacking energy: -222.431 Base-Backbone interact. energy: 3.044 local terms energy: -282.961198 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 0.950000 Total energy: -691.527771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.527771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.527771 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -225.726 Base-Backbone interact. energy: 0.297 local terms energy: -251.065549 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -652.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.772656 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -219.177 Base-Backbone interact. energy: -2.395 local terms energy: -257.301259 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.050000 Total energy: -488.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526810 (E_RNA) where: Base-Base interactions energy: -273.503 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.791 local terms energy: -214.232684 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -487.298349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298349 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -160.267 Base-Backbone interact. energy: 0.735 local terms energy: -233.337586 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -364.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.700878 (E_RNA) where: Base-Base interactions energy: -174.924 where: short stacking energy: -113.360 Base-Backbone interact. energy: -0.334 local terms energy: -189.595387 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -304.710019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.710019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.710019 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -103.473 Base-Backbone interact. energy: 0.046 local terms energy: -173.427293 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.250000 Total energy: -269.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300353 (E_RNA) where: Base-Base interactions energy: -92.685 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.666 local terms energy: -175.949122 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -233.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701287 (E_RNA) where: Base-Base interactions energy: -67.729 where: short stacking energy: -57.037 Base-Backbone interact. energy: 0.714 local terms energy: -166.686423 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: 14.489 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.350000 Total energy: -217.324492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324492 (E_RNA) where: Base-Base interactions energy: -90.206 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.092 local terms energy: -127.025843 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -743.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.310496 (E_RNA) where: Base-Base interactions energy: -478.734 where: short stacking energy: -225.310 Base-Backbone interact. energy: 0.776 local terms energy: -265.820875 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -691.923670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923670 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -205.946 Base-Backbone interact. energy: -0.345 local terms energy: -260.319115 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.000000 Total energy: -680.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.871676 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -218.484 Base-Backbone interact. energy: -1.686 local terms energy: -255.299465 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.050000 Total energy: -499.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432832 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.756 local terms energy: -225.346195 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -479.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.659513 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.957 local terms energy: -227.532216 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -358.552936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552936 (E_RNA) where: Base-Base interactions energy: -153.539 where: short stacking energy: -115.564 Base-Backbone interact. energy: 2.353 local terms energy: -207.546276 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -320.953060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.953060 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -108.001 Base-Backbone interact. energy: 5.264 local terms energy: -177.360411 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.250000 Total energy: -269.839683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839683 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.579 local terms energy: -183.937463 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -241.540973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.540973 (E_RNA) where: Base-Base interactions energy: -88.734 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.691 local terms energy: -151.115965 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: 11.628 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.350000 Total energy: -250.555052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.555052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.555052 (E_RNA) where: Base-Base interactions energy: -109.534 where: short stacking energy: -74.787 Base-Backbone interact. energy: 0.759 local terms energy: -141.780056 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -750.716486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.716486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.716486 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -226.828 Base-Backbone interact. energy: -0.748 local terms energy: -246.339213 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.950000 Total energy: -663.062599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.062599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.062599 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -204.197 Base-Backbone interact. energy: -3.253 local terms energy: -250.338270 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.000000 Total energy: -651.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.161218 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -213.382 Base-Backbone interact. energy: -0.535 local terms energy: -259.338289 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.050000 Total energy: -533.810521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.810521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.810521 (E_RNA) where: Base-Base interactions energy: -308.966 where: short stacking energy: -196.956 Base-Backbone interact. energy: 0.101 local terms energy: -224.945327 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.100000 Total energy: -455.531741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.531741 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.759 local terms energy: -225.383614 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.150000 Total energy: -388.501733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.501733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501733 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -126.071 Base-Backbone interact. energy: 0.355 local terms energy: -195.725542 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -319.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.899596 (E_RNA) where: Base-Base interactions energy: -127.033 where: short stacking energy: -74.716 Base-Backbone interact. energy: -0.147 local terms energy: -192.719233 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.250000 Total energy: -252.691623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.691623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.691623 (E_RNA) where: Base-Base interactions energy: -87.908 where: short stacking energy: -67.186 Base-Backbone interact. energy: -1.684 local terms energy: -163.099361 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.300000 Total energy: -250.583647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.583647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.583647 (E_RNA) where: Base-Base interactions energy: -99.131 where: short stacking energy: -59.527 Base-Backbone interact. energy: 3.301 local terms energy: -154.754187 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 14.532 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -233.813877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.813877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.813877 (E_RNA) where: Base-Base interactions energy: -89.368 where: short stacking energy: -66.740 Base-Backbone interact. energy: 3.230 local terms energy: -147.676014 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: 10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -772.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.125767 (E_RNA) where: Base-Base interactions energy: -497.732 where: short stacking energy: -230.912 Base-Backbone interact. energy: -2.413 local terms energy: -272.097613 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -686.215638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.215638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.215638 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -214.298 Base-Backbone interact. energy: 0.736 local terms energy: -269.143362 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -664.246376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.246376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.246376 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -210.558 Base-Backbone interact. energy: -0.710 local terms energy: -227.342487 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -525.538823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.538823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538823 (E_RNA) where: Base-Base interactions energy: -302.687 where: short stacking energy: -181.297 Base-Backbone interact. energy: -1.762 local terms energy: -221.089778 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -33.961 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -473.810173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.810173 (E_RNA) where: Base-Base interactions energy: -261.115 where: short stacking energy: -154.036 Base-Backbone interact. energy: 0.007 local terms energy: -212.702018 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -397.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407200 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -126.282 Base-Backbone interact. energy: 0.662 local terms energy: -176.611025 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.200000 Total energy: -308.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109966 (E_RNA) where: Base-Base interactions energy: -131.829 where: short stacking energy: -84.002 Base-Backbone interact. energy: -0.127 local terms energy: -176.154622 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.250000 Total energy: -293.678045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.678045 (E_RNA) where: Base-Base interactions energy: -122.701 where: short stacking energy: -99.568 Base-Backbone interact. energy: -1.941 local terms energy: -169.035433 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -256.796207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.796207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796207 (E_RNA) where: Base-Base interactions energy: -92.658 where: short stacking energy: -78.030 Base-Backbone interact. energy: -0.762 local terms energy: -163.563146 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -240.837555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.837555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.837555 (E_RNA) where: Base-Base interactions energy: -70.512 where: short stacking energy: -56.697 Base-Backbone interact. energy: -1.200 local terms energy: -169.125595 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -781.134920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.134920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.134920 (E_RNA) where: Base-Base interactions energy: -503.185 where: short stacking energy: -222.934 Base-Backbone interact. energy: -1.138 local terms energy: -276.812265 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -694.872695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.872695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.872695 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -225.261 Base-Backbone interact. energy: -0.148 local terms energy: -252.938792 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -669.126372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.126372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.126372 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -210.346 Base-Backbone interact. energy: -2.340 local terms energy: -234.505757 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.050000 Total energy: -521.506702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.506702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506702 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -163.754 Base-Backbone interact. energy: 0.398 local terms energy: -219.873720 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -468.354742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.354742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354742 (E_RNA) where: Base-Base interactions energy: -273.465 where: short stacking energy: -169.653 Base-Backbone interact. energy: -1.408 local terms energy: -193.481611 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -472.452028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.452028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.452028 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -143.064 Base-Backbone interact. energy: -1.007 local terms energy: -210.299740 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -284.607805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.607805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.607805 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -86.007 Base-Backbone interact. energy: -1.481 local terms energy: -173.269084 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.250000 Total energy: -281.969782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.969782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.969782 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -99.638 Base-Backbone interact. energy: -1.516 local terms energy: -161.519972 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: 7.875 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.300000 Total energy: -248.007000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.007000 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.449 local terms energy: -158.749656 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.350000 Total energy: -218.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.086632 (E_RNA) where: Base-Base interactions energy: -76.998 where: short stacking energy: -65.933 Base-Backbone interact. energy: 1.001 local terms energy: -142.089834 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -772.003927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.003927 (E_RNA) where: Base-Base interactions energy: -501.423 where: short stacking energy: -214.606 Base-Backbone interact. energy: -1.810 local terms energy: -268.771212 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -711.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.155904 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -217.780 Base-Backbone interact. energy: -0.263 local terms energy: -263.456690 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -650.720184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.720184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.720184 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -199.916 Base-Backbone interact. energy: -0.154 local terms energy: -248.208079 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -473.885778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885778 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -157.636 Base-Backbone interact. energy: 1.244 local terms energy: -212.218020 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -534.696621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696621 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.780 local terms energy: -223.021691 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -467.675588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.675588 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.623 local terms energy: -206.432439 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -334.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.823160 (E_RNA) where: Base-Base interactions energy: -162.168 where: short stacking energy: -101.187 Base-Backbone interact. energy: 0.127 local terms energy: -172.781926 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.250000 Total energy: -267.145843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.145843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145843 (E_RNA) where: Base-Base interactions energy: -91.920 where: short stacking energy: -83.091 Base-Backbone interact. energy: -1.048 local terms energy: -174.178021 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.300000 Total energy: -238.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.059741 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -76.403 Base-Backbone interact. energy: 1.163 local terms energy: -143.391113 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 6.952 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.350000 Total energy: -249.751089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.751089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.751089 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.791 local terms energy: -161.291625 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -781.019756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.019756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.019756 (E_RNA) where: Base-Base interactions energy: -503.955 where: short stacking energy: -224.668 Base-Backbone interact. energy: -1.300 local terms energy: -275.764512 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -739.912130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.912130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.912130 (E_RNA) where: Base-Base interactions energy: -474.447 where: short stacking energy: -225.132 Base-Backbone interact. energy: -0.649 local terms energy: -264.815294 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.000000 Total energy: -676.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.063930 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -195.826 Base-Backbone interact. energy: -0.815 local terms energy: -252.018463 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.050000 Total energy: -461.759525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.759525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759525 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -156.891 Base-Backbone interact. energy: -1.959 local terms energy: -205.266735 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.100000 Total energy: -517.319470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.319470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319470 (E_RNA) where: Base-Base interactions energy: -302.829 where: short stacking energy: -163.501 Base-Backbone interact. energy: 1.714 local terms energy: -216.204436 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -430.180401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.180401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.180401 (E_RNA) where: Base-Base interactions energy: -233.769 where: short stacking energy: -147.227 Base-Backbone interact. energy: 1.411 local terms energy: -197.822245 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -329.844879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.844879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.844879 (E_RNA) where: Base-Base interactions energy: -144.000 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.568 local terms energy: -185.277563 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.250000 Total energy: -261.984709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984709 (E_RNA) where: Base-Base interactions energy: -110.570 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.770 local terms energy: -151.266616 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -248.225244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.225244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.225244 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.652 local terms energy: -163.505009 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -258.498868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.498868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498868 (E_RNA) where: Base-Base interactions energy: -106.928 where: short stacking energy: -100.789 Base-Backbone interact. energy: 5.721 local terms energy: -160.549487 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -809.723417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.723417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.723417 (E_RNA) where: Base-Base interactions energy: -522.195 where: short stacking energy: -244.487 Base-Backbone interact. energy: 0.683 local terms energy: -288.226752 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -725.716897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.716897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.716897 (E_RNA) where: Base-Base interactions energy: -483.786 where: short stacking energy: -213.642 Base-Backbone interact. energy: -0.621 local terms energy: -241.309399 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -672.659222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.659222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.659222 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -212.700 Base-Backbone interact. energy: 0.735 local terms energy: -241.632493 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.050000 Total energy: -515.435394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.435394 (E_RNA) where: Base-Base interactions energy: -302.902 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.457 local terms energy: -212.076596 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.100000 Total energy: -506.397441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397441 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -158.714 Base-Backbone interact. energy: 1.661 local terms energy: -199.814597 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -448.052956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052956 (E_RNA) where: Base-Base interactions energy: -241.271 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.362 local terms energy: -206.420194 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -348.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.984493 (E_RNA) where: Base-Base interactions energy: -168.430 where: short stacking energy: -89.327 Base-Backbone interact. energy: 1.076 local terms energy: -181.631041 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.250000 Total energy: -243.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.499879 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -63.964 Base-Backbone interact. energy: 1.572 local terms energy: -172.104151 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: 7.823 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.300000 Total energy: -239.531652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.531652 (E_RNA) where: Base-Base interactions energy: -79.682 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.628 local terms energy: -161.234304 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -213.584343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.584343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.584343 (E_RNA) where: Base-Base interactions energy: -68.650 where: short stacking energy: -68.416 Base-Backbone interact. energy: -0.664 local terms energy: -144.421864 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -771.517103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.517103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.517103 (E_RNA) where: Base-Base interactions energy: -494.812 where: short stacking energy: -224.779 Base-Backbone interact. energy: -0.828 local terms energy: -276.551571 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -747.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.205429 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -230.155 Base-Backbone interact. energy: -0.504 local terms energy: -255.334105 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.000000 Total energy: -632.280177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.280177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.280177 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -196.332 Base-Backbone interact. energy: -1.815 local terms energy: -238.958355 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.050000 Total energy: -502.727236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.727236 (E_RNA) where: Base-Base interactions energy: -279.739 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.002 local terms energy: -222.986127 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -502.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091302 (E_RNA) where: Base-Base interactions energy: -293.175 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.825 local terms energy: -208.091371 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -428.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.598065 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -140.850 Base-Backbone interact. energy: -0.397 local terms energy: -207.387007 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -356.502603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.502603 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.683 local terms energy: -177.455143 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -279.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.351435 (E_RNA) where: Base-Base interactions energy: -103.006 where: short stacking energy: -90.097 Base-Backbone interact. energy: 0.358 local terms energy: -176.702896 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -244.340777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340777 (E_RNA) where: Base-Base interactions energy: -100.954 where: short stacking energy: -82.883 Base-Backbone interact. energy: 0.319 local terms energy: -143.705754 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: 6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -213.230535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.230535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.230535 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -57.040 Base-Backbone interact. energy: 2.956 local terms energy: -148.948781 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -776.395893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.395893 (E_RNA) where: Base-Base interactions energy: -500.004 where: short stacking energy: -216.300 Base-Backbone interact. energy: -1.557 local terms energy: -274.835612 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -734.789871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.789871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.789871 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.365 local terms energy: -248.847825 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -652.680295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.680295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.680295 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -214.403 Base-Backbone interact. energy: 0.096 local terms energy: -244.957564 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -515.794711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794711 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.691 local terms energy: -223.528815 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.100000 Total energy: -500.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830414 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -174.885 Base-Backbone interact. energy: 4.512 local terms energy: -211.459521 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.150000 Total energy: -430.814245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814245 (E_RNA) where: Base-Base interactions energy: -226.855 where: short stacking energy: -118.512 Base-Backbone interact. energy: -1.712 local terms energy: -202.246968 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -398.666553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.666553 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -123.037 Base-Backbone interact. energy: -1.951 local terms energy: -198.303368 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -253.042226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.042226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.042226 (E_RNA) where: Base-Base interactions energy: -91.177 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.278 local terms energy: -161.587345 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -231.417966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.417966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.417966 (E_RNA) where: Base-Base interactions energy: -86.019 where: short stacking energy: -76.728 Base-Backbone interact. energy: 1.932 local terms energy: -147.330739 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -207.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.857472 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.651 local terms energy: -138.332582 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: 12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -779.121695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.121695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.121695 (E_RNA) where: Base-Base interactions energy: -504.703 where: short stacking energy: -229.923 Base-Backbone interact. energy: -0.722 local terms energy: -273.696974 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -727.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.404108 (E_RNA) where: Base-Base interactions energy: -456.323 where: short stacking energy: -229.296 Base-Backbone interact. energy: -1.240 local terms energy: -269.841191 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -59.535 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -639.288759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288759 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -195.362 Base-Backbone interact. energy: 0.437 local terms energy: -234.457932 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.050000 Total energy: -518.715071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.715071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.715071 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.676 local terms energy: -223.171365 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -454.469566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469566 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.454 local terms energy: -191.969373 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -17.704 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -448.408744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.408744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.408744 (E_RNA) where: Base-Base interactions energy: -259.217 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.256 local terms energy: -190.601345 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -386.450695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.450695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.450695 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.351 local terms energy: -188.763055 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -261.249137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.249137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.249137 (E_RNA) where: Base-Base interactions energy: -91.521 where: short stacking energy: -60.465 Base-Backbone interact. energy: -0.029 local terms energy: -169.699155 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: 10.428 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.300000 Total energy: -232.531779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.531779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.531779 (E_RNA) where: Base-Base interactions energy: -75.482 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.629 local terms energy: -156.420443 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: 5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -238.850750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.850750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.850750 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -48.341 Base-Backbone interact. energy: -1.202 local terms energy: -164.792824 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -792.785581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.785581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.785581 (E_RNA) where: Base-Base interactions energy: -522.641 where: short stacking energy: -255.643 Base-Backbone interact. energy: -0.368 local terms energy: -270.805810 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -695.962611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.962611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.962611 (E_RNA) where: Base-Base interactions energy: -455.205 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.048 local terms energy: -241.114757 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -648.195385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.195385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.195385 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -205.156 Base-Backbone interact. energy: -1.492 local terms energy: -251.660571 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.050000 Total energy: -494.576748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.576748 (E_RNA) where: Base-Base interactions energy: -271.349 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.776 local terms energy: -222.451654 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.100000 Total energy: -491.683422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.683422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.683422 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.416 local terms energy: -216.470780 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -488.043198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043198 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.291 local terms energy: -219.962902 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -394.255994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.255994 (E_RNA) where: Base-Base interactions energy: -199.306 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.529 local terms energy: -194.420761 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -262.537485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537485 (E_RNA) where: Base-Base interactions energy: -90.051 where: short stacking energy: -73.678 Base-Backbone interact. energy: 0.141 local terms energy: -172.627638 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.300000 Total energy: -240.163852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.163852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.163852 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -72.774 Base-Backbone interact. energy: 3.527 local terms energy: -155.924725 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: 9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -232.789257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.789257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.789257 (E_RNA) where: Base-Base interactions energy: -72.489 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.048 local terms energy: -160.712648 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -780.718040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.718040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.718040 (E_RNA) where: Base-Base interactions energy: -505.291 where: short stacking energy: -226.137 Base-Backbone interact. energy: 1.426 local terms energy: -277.642756 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -677.517721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.517721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.517721 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.606 local terms energy: -256.961334 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -644.521630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.521630 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -190.591 Base-Backbone interact. energy: 2.229 local terms energy: -249.703669 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -516.040086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040086 (E_RNA) where: Base-Base interactions energy: -287.947 where: short stacking energy: -156.944 Base-Backbone interact. energy: -1.607 local terms energy: -226.486206 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.100000 Total energy: -522.745774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.745774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.745774 (E_RNA) where: Base-Base interactions energy: -286.489 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.482 local terms energy: -235.774448 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -497.463641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463641 (E_RNA) where: Base-Base interactions energy: -286.938 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.620 local terms energy: -209.905533 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -404.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413120 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.476 local terms energy: -200.506669 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -270.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.803767 (E_RNA) where: Base-Base interactions energy: -111.965 where: short stacking energy: -99.300 Base-Backbone interact. energy: -0.660 local terms energy: -158.695944 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -234.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500040 (E_RNA) where: Base-Base interactions energy: -83.108 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.317 local terms energy: -151.074617 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: 7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -224.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.715997 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.655 local terms energy: -154.362172 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -786.739667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.739667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.739667 (E_RNA) where: Base-Base interactions energy: -510.624 where: short stacking energy: -243.525 Base-Backbone interact. energy: -0.302 local terms energy: -279.480006 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -706.307928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.307928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.307928 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -237.900 Base-Backbone interact. energy: 0.186 local terms energy: -255.450983 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.000000 Total energy: -672.102978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.102978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.102978 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -225.450 Base-Backbone interact. energy: -0.326 local terms energy: -256.320399 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.050000 Total energy: -529.275331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.275331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275331 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.218 local terms energy: -210.419443 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.100000 Total energy: -478.496095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496095 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -155.185 Base-Backbone interact. energy: 3.938 local terms energy: -210.938666 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -453.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.479955 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -140.001 Base-Backbone interact. energy: -1.183 local terms energy: -198.314223 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -400.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.942116 (E_RNA) where: Base-Base interactions energy: -206.968 where: short stacking energy: -134.949 Base-Backbone interact. energy: -1.839 local terms energy: -192.134376 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.250000 Total energy: -268.340706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.340706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.340706 (E_RNA) where: Base-Base interactions energy: -114.691 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.303 local terms energy: -153.346949 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.300000 Total energy: -235.993863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.993863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.993863 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -54.599 Base-Backbone interact. energy: -0.658 local terms energy: -177.395536 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: 8.969 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.350000 Total energy: -224.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.205411 (E_RNA) where: Base-Base interactions energy: -88.430 where: short stacking energy: -60.343 Base-Backbone interact. energy: -0.933 local terms energy: -134.842448 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -795.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.990244 (E_RNA) where: Base-Base interactions energy: -520.174 where: short stacking energy: -238.888 Base-Backbone interact. energy: -0.277 local terms energy: -276.287189 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -722.762955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.762955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.762955 (E_RNA) where: Base-Base interactions energy: -468.461 where: short stacking energy: -238.506 Base-Backbone interact. energy: -0.376 local terms energy: -253.926488 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -675.390678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.390678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.390678 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -214.561 Base-Backbone interact. energy: -0.655 local terms energy: -239.336390 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -554.786358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786358 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -188.622 Base-Backbone interact. energy: -1.020 local terms energy: -234.138572 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -482.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.031982 (E_RNA) where: Base-Base interactions energy: -285.914 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.108 local terms energy: -196.009891 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -467.566156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.566156 (E_RNA) where: Base-Base interactions energy: -267.047 where: short stacking energy: -158.214 Base-Backbone interact. energy: 1.022 local terms energy: -203.705417 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -395.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332273 (E_RNA) where: Base-Base interactions energy: -216.852 where: short stacking energy: -121.129 Base-Backbone interact. energy: 1.141 local terms energy: -179.621215 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -255.411831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.411831 (E_RNA) where: Base-Base interactions energy: -98.395 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.270 local terms energy: -156.746914 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -248.758267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.758267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.758267 (E_RNA) where: Base-Base interactions energy: -86.219 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.682 local terms energy: -161.857404 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.350000 Total energy: -206.926293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.926293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.926293 (E_RNA) where: Base-Base interactions energy: -64.889 where: short stacking energy: -63.306 Base-Backbone interact. energy: 0.631 local terms energy: -144.034911 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -788.795883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.795883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.795883 (E_RNA) where: Base-Base interactions energy: -518.557 where: short stacking energy: -249.746 Base-Backbone interact. energy: 0.639 local terms energy: -270.877782 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 0.950000 Total energy: -713.372905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.372905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.372905 (E_RNA) where: Base-Base interactions energy: -465.296 where: short stacking energy: -218.824 Base-Backbone interact. energy: 0.486 local terms energy: -248.752756 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -691.780408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.780408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.780408 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -217.708 Base-Backbone interact. energy: 0.261 local terms energy: -259.063286 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -536.966366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966366 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.534 local terms energy: -226.197617 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -521.444864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444864 (E_RNA) where: Base-Base interactions energy: -311.642 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.232 local terms energy: -209.597365 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -423.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475490 (E_RNA) where: Base-Base interactions energy: -230.589 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.550 local terms energy: -192.835597 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -414.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147742 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.591 local terms energy: -183.513959 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -260.925371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.925371 (E_RNA) where: Base-Base interactions energy: -96.058 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.601 local terms energy: -164.877610 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -248.100242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100242 (E_RNA) where: Base-Base interactions energy: -89.277 where: short stacking energy: -85.023 Base-Backbone interact. energy: 3.192 local terms energy: -162.014644 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.350000 Total energy: -225.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119403 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.913 local terms energy: -154.607203 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: 12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -752.329107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.329107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.329107 (E_RNA) where: Base-Base interactions energy: -482.287 where: short stacking energy: -230.790 Base-Backbone interact. energy: -0.144 local terms energy: -269.962567 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -692.359395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.359395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.359395 (E_RNA) where: Base-Base interactions energy: -458.481 where: short stacking energy: -203.614 Base-Backbone interact. energy: 0.354 local terms energy: -234.232448 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -677.173861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.173861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.173861 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -218.097 Base-Backbone interact. energy: -1.121 local terms energy: -257.816374 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -521.288630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288630 (E_RNA) where: Base-Base interactions energy: -309.432 where: short stacking energy: -180.277 Base-Backbone interact. energy: 0.244 local terms energy: -212.101397 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.100000 Total energy: -481.061089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.061089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061089 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -140.647 Base-Backbone interact. energy: 0.636 local terms energy: -226.698959 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -453.033790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033790 (E_RNA) where: Base-Base interactions energy: -267.229 where: short stacking energy: -141.443 Base-Backbone interact. energy: 0.575 local terms energy: -187.090876 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -412.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049203 (E_RNA) where: Base-Base interactions energy: -227.823 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.737 local terms energy: -183.489044 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -246.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488144 (E_RNA) where: Base-Base interactions energy: -94.432 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.410 local terms energy: -151.646565 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -228.581407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581407 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -67.670 Base-Backbone interact. energy: 0.663 local terms energy: -146.063204 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: 15.408 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.350000 Total energy: -221.902395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.902395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.902395 (E_RNA) where: Base-Base interactions energy: -75.753 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.741 local terms energy: -145.408700 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -795.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.613138 (E_RNA) where: Base-Base interactions energy: -537.574 where: short stacking energy: -241.789 Base-Backbone interact. energy: -1.750 local terms energy: -256.288588 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 0.950000 Total energy: -684.995077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.995077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.995077 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -197.361 Base-Backbone interact. energy: -1.542 local terms energy: -243.392012 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -660.499901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.499901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.499901 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -195.769 Base-Backbone interact. energy: -1.332 local terms energy: -238.442965 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -508.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247100 (E_RNA) where: Base-Base interactions energy: -284.648 where: short stacking energy: -157.359 Base-Backbone interact. energy: 1.270 local terms energy: -224.868658 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.100000 Total energy: -503.564690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564690 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -152.710 Base-Backbone interact. energy: -1.369 local terms energy: -194.857792 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -404.391898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.391898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391898 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -142.636 Base-Backbone interact. energy: 0.595 local terms energy: -183.967682 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -429.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.269485 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -135.190 Base-Backbone interact. energy: 1.043 local terms energy: -203.334080 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -252.179956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.179956 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.067 local terms energy: -159.879245 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -235.097716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.097716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097716 (E_RNA) where: Base-Base interactions energy: -93.819 where: short stacking energy: -74.284 Base-Backbone interact. energy: -1.003 local terms energy: -140.275499 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -207.159603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.159603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.159603 (E_RNA) where: Base-Base interactions energy: -59.343 where: short stacking energy: -53.142 Base-Backbone interact. energy: 0.542 local terms energy: -148.359213 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: 16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -810.922467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.922467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.922467 (E_RNA) where: Base-Base interactions energy: -534.341 where: short stacking energy: -245.876 Base-Backbone interact. energy: -1.057 local terms energy: -275.528337 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -700.852445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.852445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.852445 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -214.939 Base-Backbone interact. energy: -1.571 local terms energy: -275.157737 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -680.658275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.658275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.658275 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -217.871 Base-Backbone interact. energy: -2.120 local terms energy: -257.477174 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -558.873203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873203 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -184.679 Base-Backbone interact. energy: 2.937 local terms energy: -224.909763 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -520.327771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.327771 (E_RNA) where: Base-Base interactions energy: -319.524 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.069 local terms energy: -200.735424 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -414.078080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.078080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.078080 (E_RNA) where: Base-Base interactions energy: -201.582 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.667 local terms energy: -211.222224 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -424.806273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.806273 (E_RNA) where: Base-Base interactions energy: -227.966 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.317 local terms energy: -196.522891 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -28.535 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -246.925676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.925676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.925676 (E_RNA) where: Base-Base interactions energy: -80.795 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.350 local terms energy: -165.781312 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.300000 Total energy: -244.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.038094 (E_RNA) where: Base-Base interactions energy: -97.298 where: short stacking energy: -88.427 Base-Backbone interact. energy: -2.212 local terms energy: -144.528022 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (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: -230.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.989545 (E_RNA) where: Base-Base interactions energy: -84.633 where: short stacking energy: -74.121 Base-Backbone interact. energy: 1.489 local terms energy: -147.845668 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -781.148186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.148186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.148186 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -237.011 Base-Backbone interact. energy: -1.124 local terms energy: -268.649598 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -721.002633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.002633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.002633 (E_RNA) where: Base-Base interactions energy: -469.123 where: short stacking energy: -217.786 Base-Backbone interact. energy: 0.361 local terms energy: -252.240464 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -681.593985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.593985 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.964 local terms energy: -236.979585 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960505 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -198.189 Base-Backbone interact. energy: -0.562 local terms energy: -217.328162 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -496.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306116 (E_RNA) where: Base-Base interactions energy: -280.922 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.910 local terms energy: -214.661319 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -470.673319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.673319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.673319 (E_RNA) where: Base-Base interactions energy: -243.064 where: short stacking energy: -134.448 Base-Backbone interact. energy: -1.728 local terms energy: -225.881256 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.200000 Total energy: -367.297023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.297023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.297023 (E_RNA) where: Base-Base interactions energy: -179.225 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.788 local terms energy: -187.284428 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -275.783054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.783054 (E_RNA) where: Base-Base interactions energy: -102.013 where: short stacking energy: -97.889 Base-Backbone interact. energy: 1.312 local terms energy: -175.082527 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -235.008640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.008640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.008640 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -60.886 Base-Backbone interact. energy: 0.402 local terms energy: -172.149731 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -227.382510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382510 (E_RNA) where: Base-Base interactions energy: -65.576 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.844 local terms energy: -160.963226 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -800.808662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.808662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.808662 (E_RNA) where: Base-Base interactions energy: -528.505 where: short stacking energy: -219.246 Base-Backbone interact. energy: -1.289 local terms energy: -271.014602 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 0.950000 Total energy: -720.474089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.474089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.474089 (E_RNA) where: Base-Base interactions energy: -462.013 where: short stacking energy: -221.752 Base-Backbone interact. energy: -1.132 local terms energy: -258.300701 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -669.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.081268 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -201.292 Base-Backbone interact. energy: -2.049 local terms energy: -257.699476 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.050000 Total energy: -526.747701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747701 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.381 local terms energy: -229.637734 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -481.707072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.707072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707072 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.034 local terms energy: -222.562335 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.150000 Total energy: -466.033006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.033006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.033006 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.782 local terms energy: -211.156398 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -361.836959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.836959 (E_RNA) where: Base-Base interactions energy: -176.414 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.659 local terms energy: -184.764289 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.250000 Total energy: -263.031864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031864 (E_RNA) where: Base-Base interactions energy: -104.217 where: short stacking energy: -94.801 Base-Backbone interact. energy: 1.013 local terms energy: -160.644808 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -254.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.982106 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -66.351 Base-Backbone interact. energy: 3.361 local terms energy: -170.080744 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -226.795931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.795931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795931 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -59.122 Base-Backbone interact. energy: 3.170 local terms energy: -160.358111 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: 9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -803.208779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.208779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.208779 (E_RNA) where: Base-Base interactions energy: -540.485 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.608 local terms energy: -262.115218 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 0.950000 Total energy: -707.889847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.889847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.889847 (E_RNA) where: Base-Base interactions energy: -454.745 where: short stacking energy: -203.401 Base-Backbone interact. energy: 0.427 local terms energy: -255.905145 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -677.381105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.381105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.381105 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.454 local terms energy: -248.865605 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -501.795048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795048 (E_RNA) where: Base-Base interactions energy: -278.346 where: short stacking energy: -161.465 Base-Backbone interact. energy: -1.108 local terms energy: -222.341014 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -31.508 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -478.630949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.630949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.630949 (E_RNA) where: Base-Base interactions energy: -263.936 where: short stacking energy: -152.251 Base-Backbone interact. energy: 3.358 local terms energy: -218.053446 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -403.725557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725557 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -119.526 Base-Backbone interact. energy: -1.284 local terms energy: -190.677339 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -16.100 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -364.015760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.015760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015760 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.028 local terms energy: -184.832739 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (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: -263.867950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.867950 (E_RNA) where: Base-Base interactions energy: -106.357 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.501 local terms energy: -157.010232 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.300000 Total energy: -232.566232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566232 (E_RNA) where: Base-Base interactions energy: -70.705 where: short stacking energy: -67.990 Base-Backbone interact. energy: -1.200 local terms energy: -160.661485 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -222.683118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.683118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.683118 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.928 local terms energy: -140.139504 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: 12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -754.898490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.898490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898490 (E_RNA) where: Base-Base interactions energy: -497.448 where: short stacking energy: -233.997 Base-Backbone interact. energy: -0.822 local terms energy: -256.628537 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 0.950000 Total energy: -727.205279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.205279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.205279 (E_RNA) where: Base-Base interactions energy: -465.522 where: short stacking energy: -243.437 Base-Backbone interact. energy: -0.398 local terms energy: -261.285263 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.000000 Total energy: -658.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.387677 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -193.527 Base-Backbone interact. energy: -0.988 local terms energy: -241.238167 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.050000 Total energy: -550.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188432 (E_RNA) where: Base-Base interactions energy: -322.480 where: short stacking energy: -190.076 Base-Backbone interact. energy: -0.554 local terms energy: -227.154628 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.100000 Total energy: -503.278219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.278219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278219 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -158.836 Base-Backbone interact. energy: 0.022 local terms energy: -214.983135 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -452.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.173869 (E_RNA) where: Base-Base interactions energy: -258.156 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.461 local terms energy: -193.555960 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -443.068568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068568 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -155.862 Base-Backbone interact. energy: -1.842 local terms energy: -202.734238 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -263.453360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.453360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.453360 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -81.755 Base-Backbone interact. energy: 1.667 local terms energy: -177.415257 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.300000 Total energy: -240.379553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.379553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.379553 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.472 local terms energy: -156.706884 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -236.923804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.923804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.923804 (E_RNA) where: Base-Base interactions energy: -76.486 where: short stacking energy: -76.297 Base-Backbone interact. energy: 1.827 local terms energy: -162.264421 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -784.381383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.381383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.381383 (E_RNA) where: Base-Base interactions energy: -514.190 where: short stacking energy: -234.140 Base-Backbone interact. energy: 0.564 local terms energy: -270.755336 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 0.950000 Total energy: -685.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.464551 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -218.182 Base-Backbone interact. energy: -1.470 local terms energy: -244.805779 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -680.749930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.749930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.749930 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -214.994 Base-Backbone interact. energy: 0.022 local terms energy: -244.549483 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.050000 Total energy: -507.978648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.978648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.978648 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.754 local terms energy: -219.194168 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.100000 Total energy: -487.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222901 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -139.701 Base-Backbone interact. energy: -1.052 local terms energy: -221.610939 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.150000 Total energy: -423.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.985929 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -119.937 Base-Backbone interact. energy: 0.051 local terms energy: -218.596226 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.200000 Total energy: -406.994018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.994018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.994018 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.134 local terms energy: -174.698884 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -331.674621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.674621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674621 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.381 local terms energy: -170.385370 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -227.632773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.632773 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -60.538 Base-Backbone interact. energy: -1.663 local terms energy: -152.514349 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: 6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -226.746481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.746481 (E_RNA) where: Base-Base interactions energy: -64.039 where: short stacking energy: -64.039 Base-Backbone interact. energy: 0.874 local terms energy: -163.581930 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: 4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -782.471141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.471141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.471141 (E_RNA) where: Base-Base interactions energy: -511.949 where: short stacking energy: -224.326 Base-Backbone interact. energy: -0.832 local terms energy: -269.690350 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -683.296585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.296585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.296585 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -205.387 Base-Backbone interact. energy: -4.598 local terms energy: -258.095472 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -680.254571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.254571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.254571 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -221.396 Base-Backbone interact. energy: 0.958 local terms energy: -259.952131 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -459.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.008602 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -154.184 Base-Backbone interact. energy: -1.371 local terms energy: -215.843951 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -425.265606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.265606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.265606 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.456 local terms energy: -212.169372 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -429.042174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.042174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.042174 (E_RNA) where: Base-Base interactions energy: -219.929 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.894 local terms energy: -208.218975 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.200000 Total energy: -454.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.082411 (E_RNA) where: Base-Base interactions energy: -250.105 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.080 local terms energy: -203.896720 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -306.459095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459095 (E_RNA) where: Base-Base interactions energy: -131.468 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.326 local terms energy: -176.799802 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -253.679030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679030 (E_RNA) where: Base-Base interactions energy: -109.286 where: short stacking energy: -91.374 Base-Backbone interact. energy: 1.875 local terms energy: -146.267531 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: 12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -221.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616314 (E_RNA) where: Base-Base interactions energy: -86.052 where: short stacking energy: -74.097 Base-Backbone interact. energy: -2.021 local terms energy: -133.543272 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: 2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -787.227801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.227801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.227801 (E_RNA) where: Base-Base interactions energy: -508.961 where: short stacking energy: -245.389 Base-Backbone interact. energy: -1.229 local terms energy: -277.037568 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -681.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.960471 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -208.542 Base-Backbone interact. energy: -0.608 local terms energy: -260.197041 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.000000 Total energy: -695.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.800625 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -209.622 Base-Backbone interact. energy: -0.124 local terms energy: -256.581933 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -481.766561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.766561 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -172.828 Base-Backbone interact. energy: 0.383 local terms energy: -241.972201 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.100000 Total energy: -485.633718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633718 (E_RNA) where: Base-Base interactions energy: -269.326 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.369 local terms energy: -215.938692 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.150000 Total energy: -457.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283933 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.315 local terms energy: -206.233293 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -412.533982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.533982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533982 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.502 local terms energy: -201.057514 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -307.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.970321 (E_RNA) where: Base-Base interactions energy: -133.484 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.418 local terms energy: -174.585330 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -240.777117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.777117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.777117 (E_RNA) where: Base-Base interactions energy: -79.612 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.574 local terms energy: -160.590698 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -218.918033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.918033 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -66.281 Base-Backbone interact. energy: 11.681 local terms energy: -151.389291 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -762.964854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.964854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.964854 (E_RNA) where: Base-Base interactions energy: -514.609 where: short stacking energy: -217.408 Base-Backbone interact. energy: 3.807 local terms energy: -252.162366 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -654.052848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.052848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.052848 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -205.735 Base-Backbone interact. energy: -0.794 local terms energy: -256.824407 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -685.557713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.557713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.557713 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -233.208 Base-Backbone interact. energy: -0.238 local terms energy: -246.415479 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -477.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745814 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.124 local terms energy: -223.154740 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -487.273777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.273777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.273777 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.913 local terms energy: -236.098467 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -417.372357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.372357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.372357 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.645 local terms energy: -198.607281 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.200000 Total energy: -405.542834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.542834 (E_RNA) where: Base-Base interactions energy: -216.084 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.018 local terms energy: -189.702157 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -278.879250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879250 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -91.170 Base-Backbone interact. energy: 0.659 local terms energy: -163.018310 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: 6.882 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.300000 Total energy: -239.931164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.931164 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -67.899 Base-Backbone interact. energy: -2.160 local terms energy: -155.755936 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: 22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -229.891870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.891870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.891870 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -78.993 Base-Backbone interact. energy: -1.988 local terms energy: -147.852840 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: 9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -779.254429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.254429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.254429 (E_RNA) where: Base-Base interactions energy: -518.129 where: short stacking energy: -223.556 Base-Backbone interact. energy: 0.150 local terms energy: -261.275123 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 0.950000 Total energy: -679.552395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.552395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.552395 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -208.635 Base-Backbone interact. energy: -1.708 local terms energy: -255.807107 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -654.337747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.337747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.337747 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -212.061 Base-Backbone interact. energy: -0.843 local terms energy: -243.882321 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -494.579778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.579778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579778 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.760 local terms energy: -238.975287 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.100000 Total energy: -467.024725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024725 (E_RNA) where: Base-Base interactions energy: -249.652 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.308 local terms energy: -218.211048 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -455.055567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.055567 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.239 local terms energy: -200.883536 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -376.000137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.000137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.000137 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -93.482 Base-Backbone interact. energy: 1.943 local terms energy: -185.810772 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -262.150458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.150458 (E_RNA) where: Base-Base interactions energy: -102.390 where: short stacking energy: -91.811 Base-Backbone interact. energy: 0.363 local terms energy: -160.123897 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -242.841614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.841614 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.830 local terms energy: -155.405982 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -224.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.665467 (E_RNA) where: Base-Base interactions energy: -76.862 where: short stacking energy: -64.824 Base-Backbone interact. energy: 4.633 local terms energy: -152.435848 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 8.530 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -789.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710218 (E_RNA) where: Base-Base interactions energy: -520.256 where: short stacking energy: -226.019 Base-Backbone interact. energy: 0.347 local terms energy: -269.801193 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -705.933897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.933897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.933897 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.747 local terms energy: -268.037442 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -668.143899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.143899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.143899 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.892 local terms energy: -256.660204 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.050000 Total energy: -475.361247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.361247 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.330 local terms energy: -239.455825 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -483.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914133 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -146.429 Base-Backbone interact. energy: 0.548 local terms energy: -211.806743 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.150000 Total energy: -446.766726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766726 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.305 local terms energy: -203.618827 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -327.038946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.038946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.038946 (E_RNA) where: Base-Base interactions energy: -165.988 where: short stacking energy: -122.800 Base-Backbone interact. energy: 4.496 local terms energy: -165.547185 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -344.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.932947 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -94.144 Base-Backbone interact. energy: 2.415 local terms energy: -177.350950 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.300000 Total energy: -259.303403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.303403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.303403 (E_RNA) where: Base-Base interactions energy: -105.614 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.170 local terms energy: -153.519327 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -213.201033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.201033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.201033 (E_RNA) where: Base-Base interactions energy: -90.245 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.895 local terms energy: -122.060665 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -795.274856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.274856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.274856 (E_RNA) where: Base-Base interactions energy: -533.050 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.775 local terms energy: -261.449726 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -701.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.380470 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -222.973 Base-Backbone interact. energy: -0.051 local terms energy: -267.802527 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -638.823233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.823233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.823233 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -199.987 Base-Backbone interact. energy: -0.516 local terms energy: -249.010601 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.050000 Total energy: -538.087431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087431 (E_RNA) where: Base-Base interactions energy: -293.971 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.247 local terms energy: -244.199040 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -444.613962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.613962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.613962 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -155.330 Base-Backbone interact. energy: 3.593 local terms energy: -217.792056 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.150000 Total energy: -428.498131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.498131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.498131 (E_RNA) where: Base-Base interactions energy: -229.350 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.752 local terms energy: -198.396152 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.200000 Total energy: -308.611071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.611071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611071 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -87.696 Base-Backbone interact. energy: 0.348 local terms energy: -174.611790 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -348.234564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.234564 (E_RNA) where: Base-Base interactions energy: -182.186 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.562 local terms energy: -165.486663 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.300000 Total energy: -230.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.434263 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -55.578 Base-Backbone interact. energy: -1.750 local terms energy: -150.309809 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 19.461 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -224.659282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.659282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659282 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -67.284 Base-Backbone interact. energy: -1.462 local terms energy: -151.554564 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -808.591652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.591652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.591652 (E_RNA) where: Base-Base interactions energy: -520.630 where: short stacking energy: -231.989 Base-Backbone interact. energy: -1.335 local terms energy: -286.627144 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -69.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -698.522123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.522123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.522123 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -221.368 Base-Backbone interact. energy: -0.228 local terms energy: -260.959067 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -652.539716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.539716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.539716 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -215.614 Base-Backbone interact. energy: 0.116 local terms energy: -260.592427 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.050000 Total energy: -489.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.737374 (E_RNA) where: Base-Base interactions energy: -264.149 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.023 local terms energy: -225.565436 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.100000 Total energy: -437.598755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.598755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598755 (E_RNA) where: Base-Base interactions energy: -230.990 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.407 local terms energy: -206.347086 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -435.859758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859758 (E_RNA) where: Base-Base interactions energy: -231.035 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.821 local terms energy: -204.003922 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -304.913338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.913338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.913338 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -95.365 Base-Backbone interact. energy: 1.924 local terms energy: -166.337680 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -346.657148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.657148 (E_RNA) where: Base-Base interactions energy: -161.851 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.889 local terms energy: -183.916948 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -247.896490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.896490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.896490 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.880 local terms energy: -156.029359 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.350000 Total energy: -215.637193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.637193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.637193 (E_RNA) where: Base-Base interactions energy: -65.458 where: short stacking energy: -59.727 Base-Backbone interact. energy: -1.909 local terms energy: -148.269326 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: 16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -805.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.842351 (E_RNA) where: Base-Base interactions energy: -533.330 where: short stacking energy: -235.600 Base-Backbone interact. energy: -0.994 local terms energy: -271.517828 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 0.950000 Total energy: -712.914400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.914400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.914400 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -228.722 Base-Backbone interact. energy: -0.571 local terms energy: -269.803153 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -656.752876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.752876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.752876 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -210.088 Base-Backbone interact. energy: 1.598 local terms energy: -261.622087 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -485.331745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.331745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.331745 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.309 local terms energy: -216.310835 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -431.791849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791849 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -137.849 Base-Backbone interact. energy: -1.627 local terms energy: -193.837486 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -432.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.078392 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.576 local terms energy: -209.252965 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -337.182098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.182098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.182098 (E_RNA) where: Base-Base interactions energy: -137.722 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.663 local terms energy: -198.796995 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -261.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.328165 (E_RNA) where: Base-Base interactions energy: -104.886 where: short stacking energy: -89.239 Base-Backbone interact. energy: 2.251 local terms energy: -159.953077 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -248.743845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.743845 (E_RNA) where: Base-Base interactions energy: -81.806 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.880 local terms energy: -166.233859 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -222.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.933708 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -63.239 Base-Backbone interact. energy: 3.325 local terms energy: -150.726672 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: 8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -779.816141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.816141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.816141 (E_RNA) where: Base-Base interactions energy: -518.106 where: short stacking energy: -235.125 Base-Backbone interact. energy: -0.473 local terms energy: -261.236827 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -58.778 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 0.950000 Total energy: -683.052931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.052931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.052931 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -199.164 Base-Backbone interact. energy: 1.046 local terms energy: -264.320782 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -667.021196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.021196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.021196 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.147 local terms energy: -244.078134 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -483.442739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.442739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442739 (E_RNA) where: Base-Base interactions energy: -284.960 where: short stacking energy: -175.376 Base-Backbone interact. energy: 1.018 local terms energy: -202.077092 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -444.935520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.935520 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -136.669 Base-Backbone interact. energy: -1.438 local terms energy: -198.894042 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -423.113196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.113196 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.191 local terms energy: -215.664585 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -320.202521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202521 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.658 local terms energy: -193.484224 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -241.262206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.262206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.262206 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -63.808 Base-Backbone interact. energy: 0.540 local terms energy: -160.924212 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -244.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.726519 (E_RNA) where: Base-Base interactions energy: -77.622 where: short stacking energy: -76.473 Base-Backbone interact. energy: 2.510 local terms energy: -169.614212 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.350000 Total energy: -230.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.513202 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.708 local terms energy: -171.779623 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: 8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -792.278066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.278066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.278066 (E_RNA) where: Base-Base interactions energy: -503.399 where: short stacking energy: -220.589 Base-Backbone interact. energy: -0.706 local terms energy: -288.172646 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 0.950000 Total energy: -700.617075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.617075 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -232.097 Base-Backbone interact. energy: -1.068 local terms energy: -260.273509 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -646.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.023113 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -190.576 Base-Backbone interact. energy: 0.912 local terms energy: -250.609227 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -482.866540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866540 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -179.467 Base-Backbone interact. energy: 2.703 local terms energy: -232.252059 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -432.955349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.955349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955349 (E_RNA) where: Base-Base interactions energy: -228.062 where: short stacking energy: -155.268 Base-Backbone interact. energy: 0.019 local terms energy: -204.912625 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -441.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.595769 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.380 local terms energy: -196.067304 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -320.942328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.942328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.942328 (E_RNA) where: Base-Base interactions energy: -125.416 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.317 local terms energy: -196.538707 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -256.542960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.542960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.542960 (E_RNA) where: Base-Base interactions energy: -75.433 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.594 local terms energy: -180.515637 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.300000 Total energy: -225.021726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021726 (E_RNA) where: Base-Base interactions energy: -86.851 where: short stacking energy: -82.292 Base-Backbone interact. energy: 0.685 local terms energy: -138.856069 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.350000 Total energy: -217.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.848051 (E_RNA) where: Base-Base interactions energy: -55.636 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.034 local terms energy: -162.177867 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: 12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -812.011087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.011087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.011087 (E_RNA) where: Base-Base interactions energy: -526.781 where: short stacking energy: -246.773 Base-Backbone interact. energy: -1.918 local terms energy: -283.312646 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -676.106395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.106395 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.107 local terms energy: -267.853958 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -666.192706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.192706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.192706 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -225.843 Base-Backbone interact. energy: 3.781 local terms energy: -246.629371 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -504.664209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664209 (E_RNA) where: Base-Base interactions energy: -280.447 where: short stacking energy: -163.732 Base-Backbone interact. energy: -1.003 local terms energy: -223.214033 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -488.109337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109337 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.959 local terms energy: -230.894125 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.150000 Total energy: -415.395267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395267 (E_RNA) where: Base-Base interactions energy: -223.494 where: short stacking energy: -124.222 Base-Backbone interact. energy: 4.492 local terms energy: -196.393077 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.200000 Total energy: -285.149746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.149746 (E_RNA) where: Base-Base interactions energy: -113.070 where: short stacking energy: -83.254 Base-Backbone interact. energy: 1.632 local terms energy: -174.530596 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -257.914678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.914678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.914678 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.201 local terms energy: -173.377731 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -225.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.236055 (E_RNA) where: Base-Base interactions energy: -75.696 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.242 local terms energy: -149.297954 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -216.101119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.101119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.101119 (E_RNA) where: Base-Base interactions energy: -53.387 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.763 local terms energy: -162.284889 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: 9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -812.239814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.239814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.239814 (E_RNA) where: Base-Base interactions energy: -535.994 where: short stacking energy: -240.512 Base-Backbone interact. energy: -0.624 local terms energy: -275.621453 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -64.565 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -656.853506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.853506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.853506 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -213.642 Base-Backbone interact. energy: -0.218 local terms energy: -244.893913 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -628.929206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.929206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.929206 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.219 local terms energy: -247.131951 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.050000 Total energy: -475.681875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.681875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681875 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -148.321 Base-Backbone interact. energy: 2.442 local terms energy: -238.519966 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -460.989204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.989204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.989204 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.505 local terms energy: -215.640343 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -424.321217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.321217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.321217 (E_RNA) where: Base-Base interactions energy: -223.293 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.218 local terms energy: -202.178803 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -280.854274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.854274 (E_RNA) where: Base-Base interactions energy: -95.219 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.718 local terms energy: -185.153343 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -271.057710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.057710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057710 (E_RNA) where: Base-Base interactions energy: -99.340 where: short stacking energy: -83.397 Base-Backbone interact. energy: 1.095 local terms energy: -174.092745 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -251.538956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.538956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538956 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -64.957 Base-Backbone interact. energy: -1.185 local terms energy: -163.929061 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -220.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.503160 (E_RNA) where: Base-Base interactions energy: -60.069 where: short stacking energy: -57.193 Base-Backbone interact. energy: 2.995 local terms energy: -163.428936 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: 11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -802.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.533418 (E_RNA) where: Base-Base interactions energy: -514.869 where: short stacking energy: -234.008 Base-Backbone interact. energy: 1.054 local terms energy: -288.718743 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -674.834533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.834533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.834533 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -211.979 Base-Backbone interact. energy: -0.359 local terms energy: -255.230539 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.000000 Total energy: -666.392611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.392611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.392611 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -212.198 Base-Backbone interact. energy: -1.101 local terms energy: -249.514806 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -56.351 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -480.124662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.124662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.124662 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -163.310 Base-Backbone interact. energy: -1.141 local terms energy: -215.790203 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -514.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367439 (E_RNA) where: Base-Base interactions energy: -301.502 where: short stacking energy: -169.935 Base-Backbone interact. energy: 3.425 local terms energy: -216.332725 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -440.357033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.357033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.357033 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.691 local terms energy: -206.146786 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.200000 Total energy: -285.270559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.270559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270559 (E_RNA) where: Base-Base interactions energy: -116.441 where: short stacking energy: -93.328 Base-Backbone interact. energy: 0.259 local terms energy: -169.973876 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -257.520687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.520687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.520687 (E_RNA) where: Base-Base interactions energy: -76.217 where: short stacking energy: -61.613 Base-Backbone interact. energy: -1.089 local terms energy: -180.279821 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: 11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -263.785275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.785275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785275 (E_RNA) where: Base-Base interactions energy: -125.840 where: short stacking energy: -102.576 Base-Backbone interact. energy: 1.104 local terms energy: -140.513003 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -227.516648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.516648 (E_RNA) where: Base-Base interactions energy: -65.230 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.086 local terms energy: -162.200181 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: 8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -803.529065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.529065 (E_RNA) where: Base-Base interactions energy: -532.312 where: short stacking energy: -248.013 Base-Backbone interact. energy: 0.047 local terms energy: -271.264794 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 0.950000 Total energy: -687.348908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.348908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.348908 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -219.951 Base-Backbone interact. energy: -1.071 local terms energy: -250.982600 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -681.803938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.803938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.803938 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -222.305 Base-Backbone interact. energy: -0.410 local terms energy: -242.658157 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.050000 Total energy: -491.021383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.021383 (E_RNA) where: Base-Base interactions energy: -269.751 where: short stacking energy: -156.650 Base-Backbone interact. energy: -2.319 local terms energy: -220.173347 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -454.236518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.236518 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.283 local terms energy: -223.452720 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -438.056064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.056064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056064 (E_RNA) where: Base-Base interactions energy: -245.610 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.394 local terms energy: -192.051952 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.200000 Total energy: -310.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.663422 (E_RNA) where: Base-Base interactions energy: -136.925 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.827 local terms energy: -175.171789 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -263.468827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.468827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.468827 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -80.912 Base-Backbone interact. energy: -1.177 local terms energy: -150.405266 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: 9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -237.136635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136635 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -49.571 Base-Backbone interact. energy: 0.441 local terms energy: -164.537735 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: 6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -236.082641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.082641 (E_RNA) where: Base-Base interactions energy: -68.372 where: short stacking energy: -64.900 Base-Backbone interact. energy: -1.901 local terms energy: -165.809854 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -806.087080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.087080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.087080 (E_RNA) where: Base-Base interactions energy: -532.410 where: short stacking energy: -222.185 Base-Backbone interact. energy: -1.629 local terms energy: -272.047361 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 0.950000 Total energy: -697.102165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.102165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.102165 (E_RNA) where: Base-Base interactions energy: -451.541 where: short stacking energy: -206.230 Base-Backbone interact. energy: -0.616 local terms energy: -245.222770 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -652.211400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.211400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.211400 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -205.650 Base-Backbone interact. energy: -0.274 local terms energy: -244.101916 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -479.890014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890014 (E_RNA) where: Base-Base interactions energy: -252.306 where: short stacking energy: -147.021 Base-Backbone interact. energy: 1.907 local terms energy: -229.822480 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -428.463394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.463394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.463394 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.801 local terms energy: -203.141850 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.150000 Total energy: -456.220199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220199 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -147.534 Base-Backbone interact. energy: 0.191 local terms energy: -217.366653 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.200000 Total energy: -321.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.451307 (E_RNA) where: Base-Base interactions energy: -149.635 where: short stacking energy: -86.548 Base-Backbone interact. energy: -1.254 local terms energy: -170.562565 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -299.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.018445 (E_RNA) where: Base-Base interactions energy: -124.857 where: short stacking energy: -91.233 Base-Backbone interact. energy: -1.884 local terms energy: -172.277330 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -242.819270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.819270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819270 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -73.876 Base-Backbone interact. energy: 1.050 local terms energy: -169.812952 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -226.317265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.317265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.317265 (E_RNA) where: Base-Base interactions energy: -87.050 where: short stacking energy: -77.675 Base-Backbone interact. energy: 0.313 local terms energy: -141.104690 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -800.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.773806 (E_RNA) where: Base-Base interactions energy: -532.968 where: short stacking energy: -247.228 Base-Backbone interact. energy: -0.341 local terms energy: -267.464559 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -704.299509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.299509 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -203.630 Base-Backbone interact. energy: 0.009 local terms energy: -265.172319 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -665.671842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.671842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.671842 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -210.743 Base-Backbone interact. energy: -0.418 local terms energy: -255.500444 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -513.937647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937647 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -184.530 Base-Backbone interact. energy: 0.359 local terms energy: -238.677192 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.100000 Total energy: -431.355945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355945 (E_RNA) where: Base-Base interactions energy: -226.412 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.950 local terms energy: -203.994347 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.150000 Total energy: -425.986804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.986804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986804 (E_RNA) where: Base-Base interactions energy: -234.825 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.307 local terms energy: -190.855079 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -299.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.019421 (E_RNA) where: Base-Base interactions energy: -121.639 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.332 local terms energy: -177.048155 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -238.051463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.051463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.051463 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -64.079 Base-Backbone interact. energy: 2.679 local terms energy: -170.255676 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.300000 Total energy: -266.252261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.252261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.252261 (E_RNA) where: Base-Base interactions energy: -109.791 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.565 local terms energy: -155.895708 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.350000 Total energy: -224.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.134557 (E_RNA) where: Base-Base interactions energy: -83.801 where: short stacking energy: -62.601 Base-Backbone interact. energy: -1.446 local terms energy: -139.220941 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: 9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -803.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.850631 (E_RNA) where: Base-Base interactions energy: -519.261 where: short stacking energy: -251.113 Base-Backbone interact. energy: -0.432 local terms energy: -284.157741 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -63.733 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -713.206559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.206559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.206559 (E_RNA) where: Base-Base interactions energy: -464.452 where: short stacking energy: -215.462 Base-Backbone interact. energy: -0.468 local terms energy: -249.207749 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -652.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.761823 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -210.542 Base-Backbone interact. energy: -0.136 local terms energy: -252.504035 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -487.814555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.814555 (E_RNA) where: Base-Base interactions energy: -264.307 where: short stacking energy: -176.073 Base-Backbone interact. energy: -1.572 local terms energy: -222.277463 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -447.570911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.570911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570911 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -140.277 Base-Backbone interact. energy: 0.465 local terms energy: -213.858195 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -409.205990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.205990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.205990 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -131.455 Base-Backbone interact. energy: 7.033 local terms energy: -192.261721 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -294.491343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.491343 (E_RNA) where: Base-Base interactions energy: -109.652 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.601 local terms energy: -184.238374 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -281.420514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.420514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420514 (E_RNA) where: Base-Base interactions energy: -110.619 where: short stacking energy: -94.225 Base-Backbone interact. energy: -1.085 local terms energy: -169.716280 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.300000 Total energy: -243.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241046 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.353 local terms energy: -159.746509 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: 1.530 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -232.054230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054230 (E_RNA) where: Base-Base interactions energy: -70.017 where: short stacking energy: -52.158 Base-Backbone interact. energy: 0.148 local terms energy: -163.573411 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: 7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -820.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.906143 (E_RNA) where: Base-Base interactions energy: -537.777 where: short stacking energy: -252.886 Base-Backbone interact. energy: 1.805 local terms energy: -284.933415 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -721.796024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.796024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.796024 (E_RNA) where: Base-Base interactions energy: -464.909 where: short stacking energy: -236.192 Base-Backbone interact. energy: -0.324 local terms energy: -256.573720 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -648.963760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.963760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.963760 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -208.143 Base-Backbone interact. energy: -0.717 local terms energy: -246.048752 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.050000 Total energy: -492.222905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222905 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -145.533 Base-Backbone interact. energy: 0.613 local terms energy: -230.542974 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -456.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.740465 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -164.005 Base-Backbone interact. energy: -1.903 local terms energy: -207.166351 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -427.627040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.627040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.627040 (E_RNA) where: Base-Base interactions energy: -234.500 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.612 local terms energy: -192.515075 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.200000 Total energy: -268.896158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.896158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.896158 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.110 local terms energy: -172.659060 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.250000 Total energy: -252.911588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.911588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.911588 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -76.344 Base-Backbone interact. energy: -1.815 local terms energy: -165.629171 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -229.839358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839358 (E_RNA) where: Base-Base interactions energy: -88.681 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.540 local terms energy: -140.784089 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -242.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.532874 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -62.536 Base-Backbone interact. energy: 1.887 local terms energy: -165.464023 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -793.641283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.641283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.641283 (E_RNA) where: Base-Base interactions energy: -500.381 where: short stacking energy: -244.420 Base-Backbone interact. energy: -0.747 local terms energy: -292.513968 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 0.950000 Total energy: -714.908093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.908093 (E_RNA) where: Base-Base interactions energy: -469.061 where: short stacking energy: -215.199 Base-Backbone interact. energy: -1.013 local terms energy: -244.833423 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -643.842468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.842468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.842468 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -194.789 Base-Backbone interact. energy: 0.944 local terms energy: -243.052245 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -44.773 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -495.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931780 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -167.291 Base-Backbone interact. energy: 0.105 local terms energy: -225.703330 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -500.605983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605983 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -159.059 Base-Backbone interact. energy: -1.049 local terms energy: -225.325930 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -436.451357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.451357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.451357 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.719 local terms energy: -202.515621 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -289.385141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.385141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.385141 (E_RNA) where: Base-Base interactions energy: -100.310 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.893 local terms energy: -188.697488 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -267.895471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.895471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895471 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -74.712 Base-Backbone interact. energy: 0.665 local terms energy: -190.750109 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -241.202395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202395 (E_RNA) where: Base-Base interactions energy: -102.575 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.065 local terms energy: -138.562298 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.350000 Total energy: -222.915111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.915111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915111 (E_RNA) where: Base-Base interactions energy: -75.641 where: short stacking energy: -60.469 Base-Backbone interact. energy: 0.952 local terms energy: -148.254257 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: 10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -802.238377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.238377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.238377 (E_RNA) where: Base-Base interactions energy: -517.177 where: short stacking energy: -246.637 Base-Backbone interact. energy: -0.796 local terms energy: -284.265732 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 0.950000 Total energy: -708.605825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.605825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.605825 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.491 local terms energy: -259.235210 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -666.910457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.910457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.910457 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -194.951 Base-Backbone interact. energy: -0.406 local terms energy: -244.594065 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.050000 Total energy: -503.221682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.221682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221682 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.390 local terms energy: -229.066592 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -452.424686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.424686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424686 (E_RNA) where: Base-Base interactions energy: -239.204 where: short stacking energy: -139.792 Base-Backbone interact. energy: -2.078 local terms energy: -211.142881 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.150000 Total energy: -448.300426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300426 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.136 local terms energy: -198.702944 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.200000 Total energy: -285.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463650 (E_RNA) where: Base-Base interactions energy: -117.817 where: short stacking energy: -95.731 Base-Backbone interact. energy: -2.246 local terms energy: -166.697392 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -259.523611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.523611 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.057 local terms energy: -176.520896 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.300000 Total energy: -228.974670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.974670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.974670 (E_RNA) where: Base-Base interactions energy: -81.493 where: short stacking energy: -70.303 Base-Backbone interact. energy: -1.194 local terms energy: -147.160804 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -208.088699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.088699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088699 (E_RNA) where: Base-Base interactions energy: -67.725 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.018 local terms energy: -140.620099 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: 6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -802.468831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.468831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.468831 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -241.203 Base-Backbone interact. energy: -0.015 local terms energy: -278.982055 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 0.950000 Total energy: -692.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.516859 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -211.494 Base-Backbone interact. energy: 0.939 local terms energy: -246.983549 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -640.202084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.202084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.202084 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -194.336 Base-Backbone interact. energy: -0.256 local terms energy: -241.007857 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.050000 Total energy: -523.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294348 (E_RNA) where: Base-Base interactions energy: -288.279 where: short stacking energy: -158.924 Base-Backbone interact. energy: -1.885 local terms energy: -233.130717 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -474.183338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.183338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.183338 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.291 local terms energy: -216.316463 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -426.773504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.773504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.773504 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.619 local terms energy: -183.546009 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -294.345429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.345429 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -106.732 Base-Backbone interact. energy: 0.479 local terms energy: -173.474635 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.250000 Total energy: -263.294421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.294421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.294421 (E_RNA) where: Base-Base interactions energy: -96.939 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.654 local terms energy: -165.996131 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -258.491874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.491874 (E_RNA) where: Base-Base interactions energy: -102.354 where: short stacking energy: -94.399 Base-Backbone interact. energy: 2.450 local terms energy: -159.173300 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -232.684359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.684359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.684359 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -73.367 Base-Backbone interact. energy: 1.646 local terms energy: -155.998473 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -821.742079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.742079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.742079 (E_RNA) where: Base-Base interactions energy: -533.428 where: short stacking energy: -257.957 Base-Backbone interact. energy: -0.835 local terms energy: -289.081542 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -655.611839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.611839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.611839 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -187.889 Base-Backbone interact. energy: 0.172 local terms energy: -266.628190 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -650.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.485791 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.318 local terms energy: -257.165048 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -548.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006237 (E_RNA) where: Base-Base interactions energy: -310.875 where: short stacking energy: -203.200 Base-Backbone interact. energy: 1.310 local terms energy: -238.440547 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -468.176482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.176482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.176482 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -161.850 Base-Backbone interact. energy: -1.315 local terms energy: -212.004985 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -455.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.945389 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -142.352 Base-Backbone interact. energy: 0.406 local terms energy: -195.627128 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -287.956457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.956457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.956457 (E_RNA) where: Base-Base interactions energy: -113.607 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.041 local terms energy: -174.308710 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (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: -276.497852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.497852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.497852 (E_RNA) where: Base-Base interactions energy: -108.774 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.883 local terms energy: -166.841217 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -241.918949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.918949 (E_RNA) where: Base-Base interactions energy: -79.245 where: short stacking energy: -70.808 Base-Backbone interact. energy: 1.162 local terms energy: -163.836170 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -243.313316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.313316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.313316 (E_RNA) where: Base-Base interactions energy: -95.645 where: short stacking energy: -89.359 Base-Backbone interact. energy: -1.443 local terms energy: -146.225165 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -804.492994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.492994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.492994 (E_RNA) where: Base-Base interactions energy: -516.471 where: short stacking energy: -249.499 Base-Backbone interact. energy: -0.778 local terms energy: -287.243618 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -663.982864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.982864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.982864 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -201.051 Base-Backbone interact. energy: 0.608 local terms energy: -258.026195 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.000000 Total energy: -631.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.218559 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -186.138 Base-Backbone interact. energy: -0.806 local terms energy: -240.963580 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -524.681709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681709 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -171.303 Base-Backbone interact. energy: -1.137 local terms energy: -241.353422 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.100000 Total energy: -475.717278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.717278 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.511 local terms energy: -214.554981 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -439.330110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330110 (E_RNA) where: Base-Base interactions energy: -245.276 where: short stacking energy: -143.596 Base-Backbone interact. energy: -1.504 local terms energy: -192.549842 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -282.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291674 (E_RNA) where: Base-Base interactions energy: -99.478 where: short stacking energy: -71.484 Base-Backbone interact. energy: 0.254 local terms energy: -183.515681 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -264.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091585 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -78.293 Base-Backbone interact. energy: -1.031 local terms energy: -177.632217 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -234.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.355439 (E_RNA) where: Base-Base interactions energy: -83.646 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.477 local terms energy: -150.231532 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -209.183190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183190 (E_RNA) where: Base-Base interactions energy: -68.153 where: short stacking energy: -54.298 Base-Backbone interact. energy: 2.051 local terms energy: -143.081590 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: 10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -793.724993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.724993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.724993 (E_RNA) where: Base-Base interactions energy: -515.139 where: short stacking energy: -237.110 Base-Backbone interact. energy: -0.483 local terms energy: -278.102127 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -660.289186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.289186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.289186 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -208.844 Base-Backbone interact. energy: 0.138 local terms energy: -257.396398 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.000000 Total energy: -634.227189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.227189 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -199.675 Base-Backbone interact. energy: -0.099 local terms energy: -235.603493 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.050000 Total energy: -532.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710197 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.435 local terms energy: -234.909024 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -34.589 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -446.384681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384681 (E_RNA) where: Base-Base interactions energy: -232.415 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.982 local terms energy: -212.987901 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -433.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.674580 (E_RNA) where: Base-Base interactions energy: -234.143 where: short stacking energy: -150.625 Base-Backbone interact. energy: 1.037 local terms energy: -204.777509 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -277.618431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.618431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.618431 (E_RNA) where: Base-Base interactions energy: -99.843 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.931 local terms energy: -177.394088 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -256.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.266076 (E_RNA) where: Base-Base interactions energy: -77.366 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.212 local terms energy: -178.688171 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.300000 Total energy: -235.937554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937554 (E_RNA) where: Base-Base interactions energy: -87.497 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.855 local terms energy: -147.584928 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.350000 Total energy: -227.700557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700557 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -49.089 Base-Backbone interact. energy: 0.032 local terms energy: -154.815670 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: 8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -793.288067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.288067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.288067 (E_RNA) where: Base-Base interactions energy: -513.031 where: short stacking energy: -244.562 Base-Backbone interact. energy: -0.121 local terms energy: -280.136710 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 0.950000 Total energy: -646.049517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.049517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.049517 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -205.198 Base-Backbone interact. energy: -1.030 local terms energy: -252.754287 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -657.723920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.723920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.723920 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -219.465 Base-Backbone interact. energy: 0.988 local terms energy: -263.947532 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.050000 Total energy: -531.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778643 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -176.489 Base-Backbone interact. energy: -1.807 local terms energy: -230.608033 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.100000 Total energy: -466.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301662 (E_RNA) where: Base-Base interactions energy: -250.691 where: short stacking energy: -156.297 Base-Backbone interact. energy: 2.558 local terms energy: -218.566871 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -401.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.034649 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.511 local terms energy: -187.537542 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -14.184 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -275.085852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.085852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.085852 (E_RNA) where: Base-Base interactions energy: -104.256 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.421 local terms energy: -170.408719 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.250000 Total energy: -295.441278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.441278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.441278 (E_RNA) where: Base-Base interactions energy: -113.083 where: short stacking energy: -99.453 Base-Backbone interact. energy: -1.663 local terms energy: -180.841280 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -233.211032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.211032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.211032 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -68.509 Base-Backbone interact. energy: -2.034 local terms energy: -161.571299 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: 11.137 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -227.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867255 (E_RNA) where: Base-Base interactions energy: -72.857 where: short stacking energy: -65.310 Base-Backbone interact. energy: 3.688 local terms energy: -158.697562 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: 3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -800.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.235641 (E_RNA) where: Base-Base interactions energy: -520.693 where: short stacking energy: -251.810 Base-Backbone interact. energy: -0.416 local terms energy: -279.126448 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -684.842654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.842654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.842654 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -224.208 Base-Backbone interact. energy: -0.679 local terms energy: -248.689153 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -623.684675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684675 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -191.490 Base-Backbone interact. energy: -0.364 local terms energy: -250.395109 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.050000 Total energy: -519.730389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730389 (E_RNA) where: Base-Base interactions energy: -285.542 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.652 local terms energy: -233.536706 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -443.049190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.049190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.049190 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.285 local terms energy: -214.428692 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -424.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.066599 (E_RNA) where: Base-Base interactions energy: -216.858 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.765 local terms energy: -206.444347 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.200000 Total energy: -277.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.685386 (E_RNA) where: Base-Base interactions energy: -106.469 where: short stacking energy: -80.459 Base-Backbone interact. energy: -2.039 local terms energy: -169.177219 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: 6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -257.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864410 (E_RNA) where: Base-Base interactions energy: -110.820 where: short stacking energy: -88.938 Base-Backbone interact. energy: -1.502 local terms energy: -145.542519 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: 1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -239.539496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.539496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.539496 (E_RNA) where: Base-Base interactions energy: -76.582 where: short stacking energy: -64.888 Base-Backbone interact. energy: -1.066 local terms energy: -161.891012 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -222.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.265202 (E_RNA) where: Base-Base interactions energy: -73.152 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.375 local terms energy: -148.738040 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -790.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.023825 (E_RNA) where: Base-Base interactions energy: -522.208 where: short stacking energy: -248.646 Base-Backbone interact. energy: 0.667 local terms energy: -268.482023 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 0.950000 Total energy: -666.621555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.621555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.621555 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -191.574 Base-Backbone interact. energy: 0.338 local terms energy: -280.918399 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -619.230746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.230746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.230746 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -193.781 Base-Backbone interact. energy: -0.426 local terms energy: -240.584674 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.050000 Total energy: -539.324788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324788 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -194.370 Base-Backbone interact. energy: -0.329 local terms energy: -232.791933 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -447.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.503606 (E_RNA) where: Base-Base interactions energy: -240.259 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.889 local terms energy: -207.397834 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -442.002387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.002387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.002387 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -120.238 Base-Backbone interact. energy: 1.009 local terms energy: -206.603788 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -283.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.821999 (E_RNA) where: Base-Base interactions energy: -128.217 where: short stacking energy: -104.193 Base-Backbone interact. energy: 2.182 local terms energy: -162.041708 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -246.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.732211 (E_RNA) where: Base-Base interactions energy: -80.689 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.234 local terms energy: -165.808795 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: 5.928 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.300000 Total energy: -260.803604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.803604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.803604 (E_RNA) where: Base-Base interactions energy: -105.460 where: short stacking energy: -85.489 Base-Backbone interact. energy: 2.315 local terms energy: -157.658937 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.350000 Total energy: -231.448706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.448706 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -67.518 Base-Backbone interact. energy: -0.127 local terms energy: -154.690392 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -773.850882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.850882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.850882 (E_RNA) where: Base-Base interactions energy: -492.436 where: short stacking energy: -224.999 Base-Backbone interact. energy: 0.200 local terms energy: -281.615126 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 0.950000 Total energy: -705.122970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.122970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.122970 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -237.961 Base-Backbone interact. energy: -1.425 local terms energy: -267.468946 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.000000 Total energy: -651.896468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.896468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896468 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -205.854 Base-Backbone interact. energy: -0.733 local terms energy: -258.030953 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -523.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.243390 (E_RNA) where: Base-Base interactions energy: -293.391 where: short stacking energy: -190.780 Base-Backbone interact. energy: -0.306 local terms energy: -229.657987 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -496.416867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416867 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -140.880 Base-Backbone interact. energy: -1.681 local terms energy: -222.012870 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -446.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121355 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -132.778 Base-Backbone interact. energy: 0.544 local terms energy: -203.664918 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -280.160391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.160391 (E_RNA) where: Base-Base interactions energy: -110.905 where: short stacking energy: -105.124 Base-Backbone interact. energy: -1.223 local terms energy: -169.290462 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -265.883046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.883046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883046 (E_RNA) where: Base-Base interactions energy: -118.496 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.278 local terms energy: -147.108736 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.300000 Total energy: -245.273170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.273170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.273170 (E_RNA) where: Base-Base interactions energy: -98.819 where: short stacking energy: -85.732 Base-Backbone interact. energy: -1.043 local terms energy: -145.411533 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: 10.400 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.350000 Total energy: -245.064947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.064947 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -62.126 Base-Backbone interact. energy: -2.046 local terms energy: -169.146667 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -804.507524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.507524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.507524 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -242.578 Base-Backbone interact. energy: 0.569 local terms energy: -293.678238 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -72.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -691.160680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.160680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.160680 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -227.965 Base-Backbone interact. energy: 1.521 local terms energy: -252.481834 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -646.520741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.520741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520741 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -195.783 Base-Backbone interact. energy: -0.988 local terms energy: -246.315036 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.050000 Total energy: -546.685188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.685188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.685188 (E_RNA) where: Base-Base interactions energy: -311.090 where: short stacking energy: -193.481 Base-Backbone interact. energy: 1.232 local terms energy: -236.827277 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.100000 Total energy: -483.138607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.138607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.138607 (E_RNA) where: Base-Base interactions energy: -274.567 where: short stacking energy: -164.984 Base-Backbone interact. energy: 1.689 local terms energy: -210.771531 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -512.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045708 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.794 local terms energy: -222.691796 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -48.461 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -296.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.610527 (E_RNA) where: Base-Base interactions energy: -131.922 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.671 local terms energy: -164.017274 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -271.806118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.806118 (E_RNA) where: Base-Base interactions energy: -110.474 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.891 local terms energy: -161.915679 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: 9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -243.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661929 (E_RNA) where: Base-Base interactions energy: -85.401 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.674 local terms energy: -157.586846 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -225.088043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.088043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.088043 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -43.850 Base-Backbone interact. energy: 4.891 local terms energy: -160.885977 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -791.496641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.496641 (E_RNA) where: Base-Base interactions energy: -524.187 where: short stacking energy: -240.511 Base-Backbone interact. energy: -0.609 local terms energy: -266.699954 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 0.950000 Total energy: -679.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.716805 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -221.914 Base-Backbone interact. energy: -0.873 local terms energy: -245.474124 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -660.185163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.185163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.185163 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -221.601 Base-Backbone interact. energy: 1.208 local terms energy: -240.171621 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -536.330333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330333 (E_RNA) where: Base-Base interactions energy: -295.078 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.577 local terms energy: -240.674841 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -476.794141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.794141 (E_RNA) where: Base-Base interactions energy: -260.811 where: short stacking energy: -155.814 Base-Backbone interact. energy: -2.192 local terms energy: -213.790291 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -476.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841062 (E_RNA) where: Base-Base interactions energy: -268.731 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.364 local terms energy: -207.746352 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -277.708603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.708603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.708603 (E_RNA) where: Base-Base interactions energy: -119.855 where: short stacking energy: -109.180 Base-Backbone interact. energy: 0.292 local terms energy: -159.604012 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -274.676259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.676259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.676259 (E_RNA) where: Base-Base interactions energy: -104.923 where: short stacking energy: -89.082 Base-Backbone interact. energy: 1.135 local terms energy: -171.308209 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -247.644948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644948 (E_RNA) where: Base-Base interactions energy: -86.074 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.188 local terms energy: -161.382683 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.350000 Total energy: -218.003041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.003041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.003041 (E_RNA) where: Base-Base interactions energy: -80.225 where: short stacking energy: -75.779 Base-Backbone interact. energy: -0.211 local terms energy: -137.566332 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -784.278324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.278324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.278324 (E_RNA) where: Base-Base interactions energy: -507.268 where: short stacking energy: -249.475 Base-Backbone interact. energy: -0.081 local terms energy: -276.928859 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 0.950000 Total energy: -682.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.994366 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -219.884 Base-Backbone interact. energy: -0.297 local terms energy: -251.383113 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -639.019648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.019648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.019648 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -206.423 Base-Backbone interact. energy: -0.615 local terms energy: -252.098056 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -567.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547706 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -196.354 Base-Backbone interact. energy: -0.381 local terms energy: -244.083162 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -504.094025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.094025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094025 (E_RNA) where: Base-Base interactions energy: -292.746 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.350 local terms energy: -210.998324 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -451.027709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.027709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.027709 (E_RNA) where: Base-Base interactions energy: -256.184 where: short stacking energy: -139.673 Base-Backbone interact. energy: 0.676 local terms energy: -195.519185 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.200000 Total energy: -257.778293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.778293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778293 (E_RNA) where: Base-Base interactions energy: -86.302 where: short stacking energy: -72.594 Base-Backbone interact. energy: 0.687 local terms energy: -172.163364 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: 5.282 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.250000 Total energy: -252.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.971690 (E_RNA) where: Base-Base interactions energy: -97.435 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.187 local terms energy: -155.349956 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.300000 Total energy: -253.686244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.686244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.686244 (E_RNA) where: Base-Base interactions energy: -87.778 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.324 local terms energy: -165.584538 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: 8.952 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.350000 Total energy: -222.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.895645 (E_RNA) where: Base-Base interactions energy: -80.183 where: short stacking energy: -64.776 Base-Backbone interact. energy: 0.351 local terms energy: -143.412920 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -787.497838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.497838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.497838 (E_RNA) where: Base-Base interactions energy: -507.040 where: short stacking energy: -239.857 Base-Backbone interact. energy: 0.145 local terms energy: -282.326571 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -669.629632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.629632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.629632 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -227.959 Base-Backbone interact. energy: 0.492 local terms energy: -254.272445 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.000000 Total energy: -626.149889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.149889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.149889 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -195.489 Base-Backbone interact. energy: -0.425 local terms energy: -248.936041 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.050000 Total energy: -533.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369015 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.552 local terms energy: -232.040856 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -503.850658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.850658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.850658 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -140.876 Base-Backbone interact. energy: 0.848 local terms energy: -196.578757 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -446.665412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.665412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.665412 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -147.398 Base-Backbone interact. energy: 2.582 local terms energy: -208.322532 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.200000 Total energy: -266.196799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.196799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196799 (E_RNA) where: Base-Base interactions energy: -107.798 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.027 local terms energy: -158.371888 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.250000 Total energy: -274.013563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.013563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.013563 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.448 local terms energy: -167.996582 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -255.430554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.430554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.430554 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.207 local terms energy: -171.626465 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -228.781989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.781989 (E_RNA) where: Base-Base interactions energy: -76.188 where: short stacking energy: -73.435 Base-Backbone interact. energy: 0.804 local terms energy: -153.398674 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -763.800653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.800653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.800653 (E_RNA) where: Base-Base interactions energy: -508.779 where: short stacking energy: -225.028 Base-Backbone interact. energy: -0.821 local terms energy: -254.200378 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -652.946375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.946375 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.212 local terms energy: -263.733649 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -632.241563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.241563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241563 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -206.681 Base-Backbone interact. energy: 0.042 local terms energy: -240.172598 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -551.773561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773561 (E_RNA) where: Base-Base interactions energy: -319.580 where: short stacking energy: -192.325 Base-Backbone interact. energy: -0.609 local terms energy: -231.584922 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -505.560054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.560054 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.200 local terms energy: -212.023123 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.150000 Total energy: -421.171798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.171798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.171798 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -120.159 Base-Backbone interact. energy: -2.280 local terms energy: -197.495377 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -302.374573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374573 (E_RNA) where: Base-Base interactions energy: -102.951 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.916 local terms energy: -198.507901 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -251.798645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.798645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.798645 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -87.387 Base-Backbone interact. energy: 1.649 local terms energy: -163.998493 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -239.089405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.089405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.089405 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -65.751 Base-Backbone interact. energy: -1.388 local terms energy: -172.015228 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.350000 Total energy: -223.182947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.182947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182947 (E_RNA) where: Base-Base interactions energy: -82.433 where: short stacking energy: -61.892 Base-Backbone interact. energy: -1.287 local terms energy: -139.835682 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: 12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -808.160240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.160240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.160240 (E_RNA) where: Base-Base interactions energy: -534.611 where: short stacking energy: -242.060 Base-Backbone interact. energy: -1.158 local terms energy: -272.390819 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 0.950000 Total energy: -669.933049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.933049 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.169 local terms energy: -272.164514 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.000000 Total energy: -697.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.700445 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -211.627 Base-Backbone interact. energy: 0.181 local terms energy: -270.796038 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.050000 Total energy: -586.076984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076984 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -195.462 Base-Backbone interact. energy: 1.397 local terms energy: -229.657603 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.100000 Total energy: -474.513807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513807 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -121.778 Base-Backbone interact. energy: -1.296 local terms energy: -199.556233 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.150000 Total energy: -480.548338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.548338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.548338 (E_RNA) where: Base-Base interactions energy: -272.724 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.683 local terms energy: -207.141237 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.200000 Total energy: -282.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360008 (E_RNA) where: Base-Base interactions energy: -107.394 where: short stacking energy: -94.409 Base-Backbone interact. energy: -0.819 local terms energy: -174.147312 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.250000 Total energy: -243.500158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.500158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.500158 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -67.210 Base-Backbone interact. energy: -1.143 local terms energy: -160.097221 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: 7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -259.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.095953 (E_RNA) where: Base-Base interactions energy: -99.657 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.300 local terms energy: -159.139145 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -228.975780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.975780 (E_RNA) where: Base-Base interactions energy: -77.565 where: short stacking energy: -71.465 Base-Backbone interact. energy: 2.731 local terms energy: -154.867092 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -800.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.566064 (E_RNA) where: Base-Base interactions energy: -526.108 where: short stacking energy: -234.339 Base-Backbone interact. energy: -1.104 local terms energy: -273.354901 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -667.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.084347 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.230 local terms energy: -239.482488 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -55.306 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -647.000479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.000479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.000479 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.107 local terms energy: -248.790084 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -588.966532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966532 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -186.609 Base-Backbone interact. energy: -0.826 local terms energy: -247.569920 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -465.936676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936676 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -138.604 Base-Backbone interact. energy: -1.324 local terms energy: -223.037835 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -412.313892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313892 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -124.365 Base-Backbone interact. energy: 0.227 local terms energy: -207.999206 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.200000 Total energy: -273.158000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.158000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.158000 (E_RNA) where: Base-Base interactions energy: -102.886 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.190 local terms energy: -170.081815 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.250000 Total energy: -270.989744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.989744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.989744 (E_RNA) where: Base-Base interactions energy: -104.222 where: short stacking energy: -86.721 Base-Backbone interact. energy: 0.584 local terms energy: -167.352565 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.300000 Total energy: -252.810477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.810477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.810477 (E_RNA) where: Base-Base interactions energy: -91.317 where: short stacking energy: -74.088 Base-Backbone interact. energy: -2.007 local terms energy: -159.486107 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -218.542392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542392 (E_RNA) where: Base-Base interactions energy: -75.282 where: short stacking energy: -70.977 Base-Backbone interact. energy: 0.042 local terms energy: -143.302392 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: 7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -824.303248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.303248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.303248 (E_RNA) where: Base-Base interactions energy: -553.295 where: short stacking energy: -266.719 Base-Backbone interact. energy: 0.463 local terms energy: -271.470767 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -702.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.528975 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -216.745 Base-Backbone interact. energy: -0.088 local terms energy: -262.211042 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -656.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.375391 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -223.371 Base-Backbone interact. energy: 0.428 local terms energy: -250.969640 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -564.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419583 (E_RNA) where: Base-Base interactions energy: -337.001 where: short stacking energy: -182.380 Base-Backbone interact. energy: -1.254 local terms energy: -226.164538 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -458.449149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.449149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.449149 (E_RNA) where: Base-Base interactions energy: -235.818 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.439 local terms energy: -222.191709 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -409.211936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.211936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.211936 (E_RNA) where: Base-Base interactions energy: -244.286 where: short stacking energy: -157.474 Base-Backbone interact. energy: 1.305 local terms energy: -166.632524 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -274.637861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.637861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.637861 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -92.814 Base-Backbone interact. energy: 1.917 local terms energy: -174.227828 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.250000 Total energy: -276.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216363 (E_RNA) where: Base-Base interactions energy: -111.157 where: short stacking energy: -101.265 Base-Backbone interact. energy: 0.091 local terms energy: -165.150679 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.300000 Total energy: -238.872762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.872762 (E_RNA) where: Base-Base interactions energy: -58.930 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.479 local terms energy: -179.463498 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.350000 Total energy: -229.507802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.507802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.507802 (E_RNA) where: Base-Base interactions energy: -89.219 where: short stacking energy: -75.992 Base-Backbone interact. energy: 2.440 local terms energy: -142.729031 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: 9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -819.710446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.710446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.710446 (E_RNA) where: Base-Base interactions energy: -545.517 where: short stacking energy: -249.625 Base-Backbone interact. energy: -0.355 local terms energy: -273.838159 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -699.254592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.254592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.254592 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.656 local terms energy: -255.168477 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -642.091018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.091018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.091018 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -197.536 Base-Backbone interact. energy: -0.974 local terms energy: -242.243242 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.050000 Total energy: -572.380183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380183 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.872 local terms energy: -239.822131 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.100000 Total energy: -482.976288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976288 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.211 local terms energy: -216.978593 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -432.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285990 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -147.363 Base-Backbone interact. energy: 1.142 local terms energy: -178.738443 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -259.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.731763 (E_RNA) where: Base-Base interactions energy: -88.684 where: short stacking energy: -68.705 Base-Backbone interact. energy: -1.715 local terms energy: -173.978450 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: 2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -261.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.031746 (E_RNA) where: Base-Base interactions energy: -105.957 where: short stacking energy: -73.303 Base-Backbone interact. energy: -1.182 local terms energy: -154.024847 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: 14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -243.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.070736 (E_RNA) where: Base-Base interactions energy: -95.797 where: short stacking energy: -69.280 Base-Backbone interact. energy: 0.527 local terms energy: -151.301072 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: 14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -209.875674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.875674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.875674 (E_RNA) where: Base-Base interactions energy: -56.590 where: short stacking energy: -50.086 Base-Backbone interact. energy: 0.848 local terms energy: -154.133426 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: 13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -796.323781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.323781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.323781 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -228.372 Base-Backbone interact. energy: -1.001 local terms energy: -267.342957 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -668.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332641 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -195.708 Base-Backbone interact. energy: -0.323 local terms energy: -240.883635 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.000000 Total energy: -640.034392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.034392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.034392 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -192.430 Base-Backbone interact. energy: -0.374 local terms energy: -240.774065 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -600.333797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333797 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.717 local terms energy: -241.803420 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -459.303679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.303679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303679 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.323 local terms energy: -220.881016 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -417.401068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.401068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.401068 (E_RNA) where: Base-Base interactions energy: -216.443 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.349 local terms energy: -200.608840 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.200000 Total energy: -287.714615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.714615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.714615 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -77.615 Base-Backbone interact. energy: -1.375 local terms energy: -185.589694 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.250000 Total energy: -275.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.215896 (E_RNA) where: Base-Base interactions energy: -96.333 where: short stacking energy: -80.492 Base-Backbone interact. energy: 0.079 local terms energy: -180.163554 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -230.426239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.426239 (E_RNA) where: Base-Base interactions energy: -85.605 where: short stacking energy: -81.902 Base-Backbone interact. energy: 1.340 local terms energy: -146.392830 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -205.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016326 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -59.445 Base-Backbone interact. energy: -1.066 local terms energy: -143.215060 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: 14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -814.376575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.376575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.376575 (E_RNA) where: Base-Base interactions energy: -538.703 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.355 local terms energy: -275.430144 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -679.173844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.173844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.173844 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -222.568 Base-Backbone interact. energy: -0.341 local terms energy: -255.709361 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -639.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.996581 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -203.068 Base-Backbone interact. energy: 2.047 local terms energy: -235.878480 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -584.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366929 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -186.242 Base-Backbone interact. energy: -0.914 local terms energy: -223.902585 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -477.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137654 (E_RNA) where: Base-Base interactions energy: -257.392 where: short stacking energy: -138.662 Base-Backbone interact. energy: 0.914 local terms energy: -220.659360 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -397.226325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.226325 (E_RNA) where: Base-Base interactions energy: -202.883 where: short stacking energy: -125.792 Base-Backbone interact. energy: -1.428 local terms energy: -192.915527 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -289.286782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.286782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.286782 (E_RNA) where: Base-Base interactions energy: -101.278 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.373 local terms energy: -188.182073 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -263.101734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.101734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.101734 (E_RNA) where: Base-Base interactions energy: -86.323 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.553 local terms energy: -176.226673 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -250.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.270887 (E_RNA) where: Base-Base interactions energy: -82.534 where: short stacking energy: -53.916 Base-Backbone interact. energy: -2.009 local terms energy: -165.727876 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: 10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.842297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.842297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.842297 (E_RNA) where: Base-Base interactions energy: -75.102 where: short stacking energy: -66.678 Base-Backbone interact. energy: 3.179 local terms energy: -140.918517 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: 9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -787.097211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.097211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.097211 (E_RNA) where: Base-Base interactions energy: -527.340 where: short stacking energy: -245.446 Base-Backbone interact. energy: 1.174 local terms energy: -260.931958 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -741.281730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.281730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.281730 (E_RNA) where: Base-Base interactions energy: -471.410 where: short stacking energy: -225.491 Base-Backbone interact. energy: 0.664 local terms energy: -270.536058 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.000000 Total energy: -635.110933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.110933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.110933 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -200.821 Base-Backbone interact. energy: -1.403 local terms energy: -257.697257 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.050000 Total energy: -581.053967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053967 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.732 local terms energy: -217.182537 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.100000 Total energy: -487.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746709 (E_RNA) where: Base-Base interactions energy: -263.659 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.212 local terms energy: -223.875558 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -404.268575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.268575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.268575 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -125.719 Base-Backbone interact. energy: 1.106 local terms energy: -208.745088 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -299.129780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.129780 (E_RNA) where: Base-Base interactions energy: -136.277 where: short stacking energy: -127.434 Base-Backbone interact. energy: 2.137 local terms energy: -164.990253 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.250000 Total energy: -254.611342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.611342 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -89.674 Base-Backbone interact. energy: -1.086 local terms energy: -151.133291 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -241.116240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.116240 (E_RNA) where: Base-Base interactions energy: -83.029 where: short stacking energy: -74.284 Base-Backbone interact. energy: 2.046 local terms energy: -160.133498 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -226.328673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328673 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -68.260 Base-Backbone interact. energy: 3.043 local terms energy: -155.887690 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: 7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -781.767137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.767137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.767137 (E_RNA) where: Base-Base interactions energy: -506.343 where: short stacking energy: -242.698 Base-Backbone interact. energy: -0.571 local terms energy: -274.862207 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -761.200488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.200488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.200488 (E_RNA) where: Base-Base interactions energy: -484.974 where: short stacking energy: -232.433 Base-Backbone interact. energy: -0.801 local terms energy: -275.549584 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -665.683581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.683581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.683581 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -223.589 Base-Backbone interact. energy: -0.906 local terms energy: -254.723489 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -576.663541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663541 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -175.598 Base-Backbone interact. energy: 0.443 local terms energy: -235.478542 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -477.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.286870 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -141.320 Base-Backbone interact. energy: -1.295 local terms energy: -211.215179 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -396.952805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.952805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.952805 (E_RNA) where: Base-Base interactions energy: -205.442 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.832 local terms energy: -190.678137 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -258.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.507654 (E_RNA) where: Base-Base interactions energy: -101.444 where: short stacking energy: -77.745 Base-Backbone interact. energy: -1.674 local terms energy: -155.390220 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: 6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -268.965162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.965162 (E_RNA) where: Base-Base interactions energy: -101.138 where: short stacking energy: -89.029 Base-Backbone interact. energy: -1.844 local terms energy: -166.579274 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -267.755630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755630 (E_RNA) where: Base-Base interactions energy: -80.328 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.392 local terms energy: -187.035162 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -235.651634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.651634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.651634 (E_RNA) where: Base-Base interactions energy: -90.814 where: short stacking energy: -53.876 Base-Backbone interact. energy: 0.184 local terms energy: -145.021657 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: 13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -777.484023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.484023 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.217 local terms energy: -262.375483 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -737.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.199349 (E_RNA) where: Base-Base interactions energy: -482.631 where: short stacking energy: -235.966 Base-Backbone interact. energy: 0.040 local terms energy: -254.608293 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -668.007984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.007984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.007984 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -223.964 Base-Backbone interact. energy: 0.891 local terms energy: -261.792713 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.050000 Total energy: -576.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030025 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -197.162 Base-Backbone interact. energy: 0.076 local terms energy: -218.644213 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.100000 Total energy: -453.548894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.548894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548894 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -142.521 Base-Backbone interact. energy: 2.288 local terms energy: -219.869788 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -398.798472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798472 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -121.819 Base-Backbone interact. energy: 1.466 local terms energy: -196.849325 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.200000 Total energy: -281.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.170073 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -96.903 Base-Backbone interact. energy: 1.270 local terms energy: -175.240091 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.250000 Total energy: -264.264218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.264218 (E_RNA) where: Base-Base interactions energy: -91.976 where: short stacking energy: -63.875 Base-Backbone interact. energy: -0.519 local terms energy: -171.768999 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: 5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -235.369242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.369242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.369242 (E_RNA) where: Base-Base interactions energy: -83.207 where: short stacking energy: -77.587 Base-Backbone interact. energy: 0.344 local terms energy: -152.506002 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -262.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.672008 (E_RNA) where: Base-Base interactions energy: -103.092 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.701 local terms energy: -158.878985 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -786.306956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.306956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.306956 (E_RNA) where: Base-Base interactions energy: -513.996 where: short stacking energy: -219.594 Base-Backbone interact. energy: 3.608 local terms energy: -275.918573 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -60.963 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 0.950000 Total energy: -710.734355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.734355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.734355 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -215.143 Base-Backbone interact. energy: 0.267 local terms energy: -258.837542 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.000000 Total energy: -644.401697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.401697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.401697 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -215.857 Base-Backbone interact. energy: -0.939 local terms energy: -252.055111 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -574.746744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746744 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -180.042 Base-Backbone interact. energy: -1.087 local terms energy: -230.020940 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.100000 Total energy: -502.579201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579201 (E_RNA) where: Base-Base interactions energy: -291.234 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.120 local terms energy: -211.225179 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -398.567972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.567972 (E_RNA) where: Base-Base interactions energy: -217.792 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.517 local terms energy: -180.258331 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.200000 Total energy: -281.079285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.079285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.079285 (E_RNA) where: Base-Base interactions energy: -121.737 where: short stacking energy: -116.714 Base-Backbone interact. energy: 0.548 local terms energy: -159.890320 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -249.818552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818552 (E_RNA) where: Base-Base interactions energy: -86.121 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.472 local terms energy: -163.226174 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.300000 Total energy: -250.229735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.229735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.229735 (E_RNA) where: Base-Base interactions energy: -89.141 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.780 local terms energy: -160.564087 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -223.504790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.504790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.504790 (E_RNA) where: Base-Base interactions energy: -88.395 where: short stacking energy: -87.088 Base-Backbone interact. energy: 2.936 local terms energy: -138.045582 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -798.422297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.422297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.422297 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -231.508 Base-Backbone interact. energy: -1.129 local terms energy: -269.345105 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 0.950000 Total energy: -681.543982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.543982 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -204.462 Base-Backbone interact. energy: -1.144 local terms energy: -236.831697 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.000000 Total energy: -663.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.132252 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -208.082 Base-Backbone interact. energy: -1.381 local terms energy: -257.598578 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.050000 Total energy: -585.447757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447757 (E_RNA) where: Base-Base interactions energy: -343.917 where: short stacking energy: -196.037 Base-Backbone interact. energy: -1.518 local terms energy: -240.012721 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -517.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.022249 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.700 local terms energy: -213.659859 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -440.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494232 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.015 local terms energy: -211.252535 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -297.115990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115990 (E_RNA) where: Base-Base interactions energy: -116.374 where: short stacking energy: -94.224 Base-Backbone interact. energy: 1.103 local terms energy: -181.844584 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.250000 Total energy: -257.990775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.990775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.990775 (E_RNA) where: Base-Base interactions energy: -102.098 where: short stacking energy: -81.291 Base-Backbone interact. energy: 0.866 local terms energy: -156.758859 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: 3.258 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.300000 Total energy: -243.904349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.904349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.904349 (E_RNA) where: Base-Base interactions energy: -99.340 where: short stacking energy: -82.787 Base-Backbone interact. energy: 2.411 local terms energy: -148.570032 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -231.813028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813028 (E_RNA) where: Base-Base interactions energy: -107.242 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.875 local terms energy: -123.695582 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: 7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -795.712095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.712095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.712095 (E_RNA) where: Base-Base interactions energy: -529.788 where: short stacking energy: -220.663 Base-Backbone interact. energy: -0.441 local terms energy: -265.483591 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -737.023663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.023663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.023663 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -221.693 Base-Backbone interact. energy: -0.832 local terms energy: -252.579155 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.000000 Total energy: -661.179476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.179476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.179476 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -216.452 Base-Backbone interact. energy: -0.967 local terms energy: -232.827225 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.050000 Total energy: -577.333103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333103 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -196.022 Base-Backbone interact. energy: 2.509 local terms energy: -225.584904 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -473.457235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457235 (E_RNA) where: Base-Base interactions energy: -266.908 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.397 local terms energy: -206.151787 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -464.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.687796 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -140.609 Base-Backbone interact. energy: -1.516 local terms energy: -216.429420 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.200000 Total energy: -285.696482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.696482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.696482 (E_RNA) where: Base-Base interactions energy: -97.535 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.085 local terms energy: -188.077290 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -255.316055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.316055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.316055 (E_RNA) where: Base-Base interactions energy: -104.706 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.564 local terms energy: -150.835153 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -251.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.123314 (E_RNA) where: Base-Base interactions energy: -89.693 where: short stacking energy: -59.632 Base-Backbone interact. energy: 3.923 local terms energy: -165.353393 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -224.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.652380 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -62.272 Base-Backbone interact. energy: 0.645 local terms energy: -161.973231 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -785.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.485046 (E_RNA) where: Base-Base interactions energy: -515.002 where: short stacking energy: -228.402 Base-Backbone interact. energy: 1.260 local terms energy: -273.504866 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -743.133752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.133752 (E_RNA) where: Base-Base interactions energy: -479.217 where: short stacking energy: -220.608 Base-Backbone interact. energy: -0.195 local terms energy: -263.721436 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.000000 Total energy: -664.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.259129 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.317 local terms energy: -254.463830 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.050000 Total energy: -593.428801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428801 (E_RNA) where: Base-Base interactions energy: -342.441 where: short stacking energy: -191.284 Base-Backbone interact. energy: -0.818 local terms energy: -250.169635 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.100000 Total energy: -492.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242366 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -152.375 Base-Backbone interact. energy: 0.781 local terms energy: -193.299268 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -481.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450883 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -138.118 Base-Backbone interact. energy: -1.408 local terms energy: -217.464455 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -292.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240035 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -96.801 Base-Backbone interact. energy: 0.965 local terms energy: -166.921591 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: 4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -259.557137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.557137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.557137 (E_RNA) where: Base-Base interactions energy: -93.898 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.350 local terms energy: -165.308282 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.300000 Total energy: -241.655167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655167 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -66.534 Base-Backbone interact. energy: 0.438 local terms energy: -168.268224 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.350000 Total energy: -217.999865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999865 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -58.477 Base-Backbone interact. energy: -1.594 local terms energy: -156.077263 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: 8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -791.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.436651 (E_RNA) where: Base-Base interactions energy: -519.469 where: short stacking energy: -213.344 Base-Backbone interact. energy: -1.908 local terms energy: -270.059393 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -736.533903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.533903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.533903 (E_RNA) where: Base-Base interactions energy: -463.732 where: short stacking energy: -227.125 Base-Backbone interact. energy: -1.960 local terms energy: -270.842097 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.000000 Total energy: -669.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.065279 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -221.483 Base-Backbone interact. energy: -0.882 local terms energy: -264.561385 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -64.927 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.476022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476022 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -203.394 Base-Backbone interact. energy: -0.507 local terms energy: -217.703011 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.100000 Total energy: -542.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.600711 (E_RNA) where: Base-Base interactions energy: -317.237 where: short stacking energy: -196.064 Base-Backbone interact. energy: -0.930 local terms energy: -224.753901 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -484.309006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.309006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.309006 (E_RNA) where: Base-Base interactions energy: -280.983 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.832 local terms energy: -202.494350 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.200000 Total energy: -291.100713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.100713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.100713 (E_RNA) where: Base-Base interactions energy: -107.504 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.876 local terms energy: -182.720476 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.250000 Total energy: -251.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641259 (E_RNA) where: Base-Base interactions energy: -93.420 where: short stacking energy: -86.565 Base-Backbone interact. energy: -1.926 local terms energy: -156.295935 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 5.201 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.300000 Total energy: -235.660294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.660294 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.482 local terms energy: -161.629298 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -222.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.098553 (E_RNA) where: Base-Base interactions energy: -79.991 where: short stacking energy: -68.446 Base-Backbone interact. energy: 1.986 local terms energy: -144.093452 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -808.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.917806 (E_RNA) where: Base-Base interactions energy: -540.763 where: short stacking energy: -225.057 Base-Backbone interact. energy: -2.885 local terms energy: -266.255127 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -727.806572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806572 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -216.515 Base-Backbone interact. energy: -0.174 local terms energy: -266.789467 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -642.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.901267 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -202.853 Base-Backbone interact. energy: -0.038 local terms energy: -247.632325 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -606.092853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092853 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.316 local terms energy: -246.150689 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -517.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184452 (E_RNA) where: Base-Base interactions energy: -300.652 where: short stacking energy: -168.167 Base-Backbone interact. energy: 0.060 local terms energy: -216.919841 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -503.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755070 (E_RNA) where: Base-Base interactions energy: -288.059 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.463 local terms energy: -215.667694 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -285.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.470754 (E_RNA) where: Base-Base interactions energy: -108.242 where: short stacking energy: -101.343 Base-Backbone interact. energy: 0.146 local terms energy: -177.374816 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -246.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.537821 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -70.142 Base-Backbone interact. energy: -1.460 local terms energy: -156.936920 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: 6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -240.761154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761154 (E_RNA) where: Base-Base interactions energy: -84.685 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.760 local terms energy: -155.579430 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -221.670632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.670632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.670632 (E_RNA) where: Base-Base interactions energy: -75.832 where: short stacking energy: -68.141 Base-Backbone interact. energy: 2.190 local terms energy: -149.553938 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: 6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -787.123065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.123065 (E_RNA) where: Base-Base interactions energy: -519.727 where: short stacking energy: -224.258 Base-Backbone interact. energy: 0.932 local terms energy: -268.328250 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 0.950000 Total energy: -742.343980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.343980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.343980 (E_RNA) where: Base-Base interactions energy: -461.156 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.752 local terms energy: -280.435523 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.000000 Total energy: -636.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.328921 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -211.511 Base-Backbone interact. energy: 0.778 local terms energy: -248.662425 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.050000 Total energy: -583.724920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724920 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -178.428 Base-Backbone interact. energy: -1.685 local terms energy: -248.245875 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.100000 Total energy: -522.646730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.646730 (E_RNA) where: Base-Base interactions energy: -311.137 where: short stacking energy: -183.452 Base-Backbone interact. energy: -0.628 local terms energy: -210.881839 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -35.306 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -473.249886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.249886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.249886 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.472 local terms energy: -196.008632 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.200000 Total energy: -295.441810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.441810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.441810 (E_RNA) where: Base-Base interactions energy: -108.720 where: short stacking energy: -107.821 Base-Backbone interact. energy: 0.990 local terms energy: -187.711148 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -255.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.065602 (E_RNA) where: Base-Base interactions energy: -95.634 where: short stacking energy: -89.008 Base-Backbone interact. energy: 1.516 local terms energy: -160.947208 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.300000 Total energy: -251.940306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.940306 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -74.016 Base-Backbone interact. energy: -0.332 local terms energy: -168.693317 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.350000 Total energy: -219.905123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905123 (E_RNA) where: Base-Base interactions energy: -69.016 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.260 local terms energy: -150.629160 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: 9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -813.847729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.847729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.847729 (E_RNA) where: Base-Base interactions energy: -528.389 where: short stacking energy: -246.805 Base-Backbone interact. energy: -0.124 local terms energy: -285.334841 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -727.585688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.585688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.585688 (E_RNA) where: Base-Base interactions energy: -458.978 where: short stacking energy: -218.856 Base-Backbone interact. energy: -0.352 local terms energy: -268.256021 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -634.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.036508 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.874 local terms energy: -247.777455 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -602.572199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572199 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -168.402 Base-Backbone interact. energy: 2.273 local terms energy: -235.201452 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -520.131290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131290 (E_RNA) where: Base-Base interactions energy: -299.608 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.475 local terms energy: -220.048197 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.150000 Total energy: -487.258412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.258412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258412 (E_RNA) where: Base-Base interactions energy: -266.148 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.265 local terms energy: -220.845311 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -305.743847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.743847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.743847 (E_RNA) where: Base-Base interactions energy: -130.106 where: short stacking energy: -114.099 Base-Backbone interact. energy: 0.122 local terms energy: -175.759391 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.250000 Total energy: -261.625303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.625303 (E_RNA) where: Base-Base interactions energy: -107.238 where: short stacking energy: -88.862 Base-Backbone interact. energy: 1.163 local terms energy: -155.550318 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: 2.845 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.300000 Total energy: -249.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.481935 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -74.767 Base-Backbone interact. energy: 0.359 local terms energy: -159.233278 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -216.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.102235 (E_RNA) where: Base-Base interactions energy: -77.941 where: short stacking energy: -71.044 Base-Backbone interact. energy: 0.386 local terms energy: -138.546837 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -807.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.800339 (E_RNA) where: Base-Base interactions energy: -540.389 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.769 local terms energy: -266.641462 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 0.950000 Total energy: -734.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.515767 (E_RNA) where: Base-Base interactions energy: -470.259 where: short stacking energy: -221.061 Base-Backbone interact. energy: 0.227 local terms energy: -264.483048 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.000000 Total energy: -655.014857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.014857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.014857 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -212.353 Base-Backbone interact. energy: 0.532 local terms energy: -262.664924 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -590.971360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971360 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -173.576 Base-Backbone interact. energy: 0.040 local terms energy: -230.165059 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.100000 Total energy: -520.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521956 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.697 local terms energy: -212.751422 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -491.150407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.150407 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.580 local terms energy: -205.883170 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -286.153787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.153787 (E_RNA) where: Base-Base interactions energy: -120.509 where: short stacking energy: -79.135 Base-Backbone interact. energy: -1.239 local terms energy: -164.405806 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (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: -278.302207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.302207 (E_RNA) where: Base-Base interactions energy: -93.252 where: short stacking energy: -83.349 Base-Backbone interact. energy: 1.866 local terms energy: -188.358833 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -235.121654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121654 (E_RNA) where: Base-Base interactions energy: -76.901 where: short stacking energy: -65.117 Base-Backbone interact. energy: 6.418 local terms energy: -164.689045 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: 4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -216.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918504 (E_RNA) where: Base-Base interactions energy: -66.120 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.358 local terms energy: -151.156212 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -817.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.650951 (E_RNA) where: Base-Base interactions energy: -534.043 where: short stacking energy: -252.694 Base-Backbone interact. energy: -2.444 local terms energy: -281.163629 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -702.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.691831 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -228.724 Base-Backbone interact. energy: -0.156 local terms energy: -254.829630 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -649.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.989181 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -207.966 Base-Backbone interact. energy: 0.932 local terms energy: -259.657182 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -608.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857449 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -203.779 Base-Backbone interact. energy: 0.507 local terms energy: -241.502755 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -524.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.171971 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -164.959 Base-Backbone interact. energy: 4.216 local terms energy: -229.517675 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -484.922311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.922311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922311 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.557 local terms energy: -190.132037 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -289.046595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.046595 (E_RNA) where: Base-Base interactions energy: -108.366 where: short stacking energy: -85.940 Base-Backbone interact. energy: 0.540 local terms energy: -181.579251 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -249.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.640424 (E_RNA) where: Base-Base interactions energy: -93.377 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.314 local terms energy: -155.949720 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.300000 Total energy: -227.836681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836681 (E_RNA) where: Base-Base interactions energy: -77.476 where: short stacking energy: -68.366 Base-Backbone interact. energy: 0.841 local terms energy: -151.201352 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -218.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.234626 (E_RNA) where: Base-Base interactions energy: -81.558 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.025 local terms energy: -136.651321 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -792.135608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.135608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.135608 (E_RNA) where: Base-Base interactions energy: -527.334 where: short stacking energy: -225.006 Base-Backbone interact. energy: -0.635 local terms energy: -264.165888 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -725.515465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.515465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.515465 (E_RNA) where: Base-Base interactions energy: -460.478 where: short stacking energy: -223.545 Base-Backbone interact. energy: -0.082 local terms energy: -264.955762 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.000000 Total energy: -661.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.869608 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -214.978 Base-Backbone interact. energy: -0.579 local terms energy: -253.776586 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -624.527339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.527339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.527339 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -190.285 Base-Backbone interact. energy: -1.169 local terms energy: -257.523619 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -492.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985364 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.806 local terms energy: -213.449980 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.150000 Total energy: -496.547567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547567 (E_RNA) where: Base-Base interactions energy: -295.789 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.651 local terms energy: -200.107948 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.200000 Total energy: -280.143060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.143060 (E_RNA) where: Base-Base interactions energy: -97.323 where: short stacking energy: -75.587 Base-Backbone interact. energy: 2.632 local terms energy: -185.832169 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -260.909447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.909447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.909447 (E_RNA) where: Base-Base interactions energy: -108.109 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.363 local terms energy: -152.438111 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.300000 Total energy: -264.089215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089215 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -83.954 Base-Backbone interact. energy: 0.046 local terms energy: -176.304939 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (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: -225.983727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983727 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -55.506 Base-Backbone interact. energy: 0.307 local terms energy: -160.787062 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -793.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.121983 (E_RNA) where: Base-Base interactions energy: -521.154 where: short stacking energy: -217.301 Base-Backbone interact. energy: -0.811 local terms energy: -271.157249 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 0.950000 Total energy: -739.365584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.365584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.365584 (E_RNA) where: Base-Base interactions energy: -465.124 where: short stacking energy: -225.442 Base-Backbone interact. energy: -0.157 local terms energy: -274.084767 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -641.314857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314857 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -196.233 Base-Backbone interact. energy: -0.480 local terms energy: -239.634629 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.050000 Total energy: -630.154014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.154014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.154014 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -189.805 Base-Backbone interact. energy: 1.560 local terms energy: -233.201215 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -516.679743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.679743 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -160.731 Base-Backbone interact. energy: 0.330 local terms energy: -204.431515 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.150000 Total energy: -510.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.485850 (E_RNA) where: Base-Base interactions energy: -303.267 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.441 local terms energy: -206.777960 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -289.620536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.620536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.620536 (E_RNA) where: Base-Base interactions energy: -111.469 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.088 local terms energy: -178.519815 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -274.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.655187 (E_RNA) where: Base-Base interactions energy: -95.186 where: short stacking energy: -85.989 Base-Backbone interact. energy: 0.395 local terms energy: -179.863539 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -237.525980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.525980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.525980 (E_RNA) where: Base-Base interactions energy: -83.972 where: short stacking energy: -73.671 Base-Backbone interact. energy: -1.014 local terms energy: -152.539501 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: 7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -218.004615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.004615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004615 (E_RNA) where: Base-Base interactions energy: -59.402 where: short stacking energy: -54.436 Base-Backbone interact. energy: -0.408 local terms energy: -158.194422 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -789.299874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.299874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.299874 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -223.627 Base-Backbone interact. energy: -0.434 local terms energy: -258.338739 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -747.210398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.210398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.210398 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -214.487 Base-Backbone interact. energy: -2.380 local terms energy: -277.074631 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -685.252011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.252011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.252011 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -220.619 Base-Backbone interact. energy: -0.221 local terms energy: -261.817761 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -634.574263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.574263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.574263 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -197.367 Base-Backbone interact. energy: -0.439 local terms energy: -229.462730 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -581.655800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655800 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.467 local terms energy: -219.507441 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -481.520297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.520297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.520297 (E_RNA) where: Base-Base interactions energy: -265.510 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.727 local terms energy: -215.282498 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -265.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978387 (E_RNA) where: Base-Base interactions energy: -85.239 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.056 local terms energy: -180.800437 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -252.722729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.722729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.722729 (E_RNA) where: Base-Base interactions energy: -96.865 where: short stacking energy: -89.088 Base-Backbone interact. energy: 0.558 local terms energy: -156.415526 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.300000 Total energy: -228.590237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.590237 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -57.915 Base-Backbone interact. energy: -1.043 local terms energy: -157.476633 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: 7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -214.957377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.957377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.957377 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -68.482 Base-Backbone interact. energy: 5.850 local terms energy: -145.844029 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: 10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -816.268764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.268764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.268764 (E_RNA) where: Base-Base interactions energy: -543.865 where: short stacking energy: -240.953 Base-Backbone interact. energy: -1.968 local terms energy: -270.436018 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -740.582515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.582515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.582515 (E_RNA) where: Base-Base interactions energy: -466.929 where: short stacking energy: -208.297 Base-Backbone interact. energy: -0.197 local terms energy: -274.048216 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -690.892152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.892152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.892152 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -193.661 Base-Backbone interact. energy: -1.505 local terms energy: -245.332197 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -635.478366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.478366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.478366 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -184.103 Base-Backbone interact. energy: 0.332 local terms energy: -233.762593 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.100000 Total energy: -545.949393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949393 (E_RNA) where: Base-Base interactions energy: -323.999 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.707 local terms energy: -221.243891 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -492.065144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.065144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.065144 (E_RNA) where: Base-Base interactions energy: -280.949 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.503 local terms energy: -210.613570 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -285.672979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.672979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.672979 (E_RNA) where: Base-Base interactions energy: -119.822 where: short stacking energy: -94.738 Base-Backbone interact. energy: 4.988 local terms energy: -170.838687 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -251.400216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.400216 (E_RNA) where: Base-Base interactions energy: -86.991 where: short stacking energy: -71.486 Base-Backbone interact. energy: 1.007 local terms energy: -165.415760 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: 5.330 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.300000 Total energy: -254.104517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.104517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.104517 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -80.414 Base-Backbone interact. energy: -1.362 local terms energy: -171.679416 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -224.077211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.077211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.077211 (E_RNA) where: Base-Base interactions energy: -76.877 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.505 local terms energy: -149.912346 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -800.253805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.253805 (E_RNA) where: Base-Base interactions energy: -532.141 where: short stacking energy: -226.999 Base-Backbone interact. energy: 1.186 local terms energy: -269.298965 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -747.221889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.221889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.221889 (E_RNA) where: Base-Base interactions energy: -479.144 where: short stacking energy: -214.952 Base-Backbone interact. energy: -1.821 local terms energy: -266.256717 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -689.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.891932 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -214.451 Base-Backbone interact. energy: 1.095 local terms energy: -248.320550 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -652.752237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.752237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.752237 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -202.109 Base-Backbone interact. energy: -1.725 local terms energy: -235.807750 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.100000 Total energy: -567.933685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933685 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -182.190 Base-Backbone interact. energy: -0.671 local terms energy: -206.157847 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -497.356333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.356333 (E_RNA) where: Base-Base interactions energy: -281.606 where: short stacking energy: -149.815 Base-Backbone interact. energy: 0.077 local terms energy: -216.447951 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -278.300438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.300438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300438 (E_RNA) where: Base-Base interactions energy: -101.333 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.282 local terms energy: -176.686258 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -258.072582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.072582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.072582 (E_RNA) where: Base-Base interactions energy: -104.364 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.877 local terms energy: -152.831933 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.300000 Total energy: -237.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.122577 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -70.703 Base-Backbone interact. energy: 0.653 local terms energy: -161.522521 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.350000 Total energy: -226.272704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.272704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.272704 (E_RNA) where: Base-Base interactions energy: -70.029 where: short stacking energy: -45.689 Base-Backbone interact. energy: 4.195 local terms energy: -160.438698 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -826.162781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.162781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.162781 (E_RNA) where: Base-Base interactions energy: -546.925 where: short stacking energy: -241.685 Base-Backbone interact. energy: -1.975 local terms energy: -277.262264 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -754.218354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.218354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.218354 (E_RNA) where: Base-Base interactions energy: -478.403 where: short stacking energy: -223.470 Base-Backbone interact. energy: -1.971 local terms energy: -274.263966 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -706.363284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.363284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.363284 (E_RNA) where: Base-Base interactions energy: -457.618 where: short stacking energy: -221.554 Base-Backbone interact. energy: -0.789 local terms energy: -247.956240 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -646.012540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.012540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.012540 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -190.682 Base-Backbone interact. energy: -1.020 local terms energy: -233.862698 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -571.348822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348822 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -163.782 Base-Backbone interact. energy: 2.004 local terms energy: -202.027653 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -497.125577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.125577 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -152.664 Base-Backbone interact. energy: 2.829 local terms energy: -226.073037 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -291.842443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.842443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.842443 (E_RNA) where: Base-Base interactions energy: -117.096 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.160 local terms energy: -174.586773 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -262.102140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.102140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.102140 (E_RNA) where: Base-Base interactions energy: -106.628 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.450 local terms energy: -155.024323 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.300000 Total energy: -247.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.115966 (E_RNA) where: Base-Base interactions energy: -100.366 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.804 local terms energy: -145.946138 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: 5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -220.014182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.014182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.014182 (E_RNA) where: Base-Base interactions energy: -58.953 where: short stacking energy: -54.305 Base-Backbone interact. energy: 0.009 local terms energy: -161.070101 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: 17.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -782.785226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.785226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.785226 (E_RNA) where: Base-Base interactions energy: -518.845 where: short stacking energy: -239.746 Base-Backbone interact. energy: -0.187 local terms energy: -265.223241 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -784.840283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.840283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.840283 (E_RNA) where: Base-Base interactions energy: -530.961 where: short stacking energy: -230.693 Base-Backbone interact. energy: -0.558 local terms energy: -253.320906 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -685.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.336091 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -218.290 Base-Backbone interact. energy: 0.469 local terms energy: -248.437745 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.050000 Total energy: -607.803866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803866 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -187.001 Base-Backbone interact. energy: 0.810 local terms energy: -243.418454 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -505.093420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.093420 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -169.119 Base-Backbone interact. energy: 0.388 local terms energy: -214.517341 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -473.571400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.571400 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.526 local terms energy: -213.782419 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -292.901659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.901659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.901659 (E_RNA) where: Base-Base interactions energy: -115.067 where: short stacking energy: -105.416 Base-Backbone interact. energy: 1.790 local terms energy: -179.624257 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -262.542626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.542626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.542626 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.629 local terms energy: -173.589464 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -234.279464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.279464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.279464 (E_RNA) where: Base-Base interactions energy: -69.147 where: short stacking energy: -66.113 Base-Backbone interact. energy: 0.861 local terms energy: -165.993187 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -224.028830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028830 (E_RNA) where: Base-Base interactions energy: -67.763 where: short stacking energy: -65.929 Base-Backbone interact. energy: 2.058 local terms energy: -163.351340 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -777.099725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.099725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.099725 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -232.512 Base-Backbone interact. energy: -0.433 local terms energy: -280.855883 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -762.399901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.399901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.399901 (E_RNA) where: Base-Base interactions energy: -504.258 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.807 local terms energy: -257.334309 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.000000 Total energy: -687.256237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.256237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.256237 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -219.994 Base-Backbone interact. energy: -0.201 local terms energy: -246.993127 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.050000 Total energy: -587.797753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797753 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -178.865 Base-Backbone interact. energy: -2.250 local terms energy: -219.688774 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -502.717526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.717526 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -148.003 Base-Backbone interact. energy: -1.676 local terms energy: -215.174291 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.150000 Total energy: -480.369674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.369674 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.617 local terms energy: -209.362321 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -283.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.471896 (E_RNA) where: Base-Base interactions energy: -119.559 where: short stacking energy: -99.793 Base-Backbone interact. energy: 3.144 local terms energy: -167.057293 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -245.504144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.504144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.504144 (E_RNA) where: Base-Base interactions energy: -97.040 where: short stacking energy: -86.869 Base-Backbone interact. energy: 2.381 local terms energy: -150.845107 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 5.854 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.300000 Total energy: -235.973629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.973629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.973629 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.680 local terms energy: -168.932966 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: 7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -227.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051392 (E_RNA) where: Base-Base interactions energy: -67.302 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.458 local terms energy: -166.556413 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -788.455240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.455240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.455240 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -223.737 Base-Backbone interact. energy: -0.700 local terms energy: -260.512826 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 0.950000 Total energy: -757.211090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.211090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.211090 (E_RNA) where: Base-Base interactions energy: -471.379 where: short stacking energy: -224.911 Base-Backbone interact. energy: -2.002 local terms energy: -283.830074 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -684.357428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.357428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.357428 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -222.931 Base-Backbone interact. energy: -1.286 local terms energy: -254.464224 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -582.527257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527257 (E_RNA) where: Base-Base interactions energy: -345.766 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.498 local terms energy: -236.262651 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -504.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.384316 (E_RNA) where: Base-Base interactions energy: -294.463 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.280 local terms energy: -210.241494 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -497.277445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.277445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277445 (E_RNA) where: Base-Base interactions energy: -290.535 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.633 local terms energy: -206.109428 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -291.561782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.561782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.561782 (E_RNA) where: Base-Base interactions energy: -116.829 where: short stacking energy: -99.471 Base-Backbone interact. energy: 0.563 local terms energy: -175.295203 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.250000 Total energy: -261.318818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318818 (E_RNA) where: Base-Base interactions energy: -92.969 where: short stacking energy: -76.992 Base-Backbone interact. energy: 1.698 local terms energy: -170.047610 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -212.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.284895 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -68.794 Base-Backbone interact. energy: -1.368 local terms energy: -138.868349 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: 10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -247.629671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.629671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.629671 (E_RNA) where: Base-Base interactions energy: -108.671 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.524 local terms energy: -138.434730 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -824.441381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.441381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.441381 (E_RNA) where: Base-Base interactions energy: -548.355 where: short stacking energy: -232.008 Base-Backbone interact. energy: -0.676 local terms energy: -275.410916 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 0.950000 Total energy: -740.579574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.579574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.579574 (E_RNA) where: Base-Base interactions energy: -488.182 where: short stacking energy: -218.438 Base-Backbone interact. energy: -0.612 local terms energy: -251.786063 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.000000 Total energy: -687.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.826153 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -236.829 Base-Backbone interact. energy: -0.317 local terms energy: -261.978177 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.050000 Total energy: -603.577468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.577468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577468 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -183.032 Base-Backbone interact. energy: -0.862 local terms energy: -222.950625 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -41.839 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -537.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805365 (E_RNA) where: Base-Base interactions energy: -308.068 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.284 local terms energy: -229.453211 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -477.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.044798 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -143.377 Base-Backbone interact. energy: 2.374 local terms energy: -215.435843 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.200000 Total energy: -268.201654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.201654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.201654 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -85.520 Base-Backbone interact. energy: 2.825 local terms energy: -169.404395 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -260.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.222597 (E_RNA) where: Base-Base interactions energy: -87.566 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.120 local terms energy: -172.537297 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -224.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.526929 (E_RNA) where: Base-Base interactions energy: -76.883 where: short stacking energy: -67.511 Base-Backbone interact. energy: -2.203 local terms energy: -145.441261 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.350000 Total energy: -222.429992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.429992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.429992 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -73.203 Base-Backbone interact. energy: -1.232 local terms energy: -140.091218 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: 15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -816.981574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.981574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.981574 (E_RNA) where: Base-Base interactions energy: -536.180 where: short stacking energy: -252.416 Base-Backbone interact. energy: -1.126 local terms energy: -279.675194 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -756.361670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.361670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.361670 (E_RNA) where: Base-Base interactions energy: -494.325 where: short stacking energy: -235.356 Base-Backbone interact. energy: -0.878 local terms energy: -261.158883 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.000000 Total energy: -711.278313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.278313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.278313 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -204.293 Base-Backbone interact. energy: -0.890 local terms energy: -250.286966 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.050000 Total energy: -614.003111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.003111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003111 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -189.416 Base-Backbone interact. energy: -2.059 local terms energy: -237.599889 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -513.587654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.587654 (E_RNA) where: Base-Base interactions energy: -301.557 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.444 local terms energy: -212.316056 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -499.145983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145983 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.375 local terms energy: -215.822179 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.200000 Total energy: -284.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.214187 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -104.142 Base-Backbone interact. energy: -1.624 local terms energy: -175.082450 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -256.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010419 (E_RNA) where: Base-Base interactions energy: -82.103 where: short stacking energy: -75.680 Base-Backbone interact. energy: -1.582 local terms energy: -172.325561 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -271.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.643319 (E_RNA) where: Base-Base interactions energy: -113.425 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.753 local terms energy: -157.465080 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: 4.591 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -231.535823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.535823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.535823 (E_RNA) where: Base-Base interactions energy: -66.660 where: short stacking energy: -60.629 Base-Backbone interact. energy: 1.326 local terms energy: -166.201206 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: 2.461 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -797.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.656759 (E_RNA) where: Base-Base interactions energy: -534.689 where: short stacking energy: -240.011 Base-Backbone interact. energy: -0.712 local terms energy: -262.255253 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 0.950000 Total energy: -757.006100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.006100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.006100 (E_RNA) where: Base-Base interactions energy: -476.101 where: short stacking energy: -228.771 Base-Backbone interact. energy: -0.866 local terms energy: -280.039136 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -68.494 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -735.609012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.609012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.609012 (E_RNA) where: Base-Base interactions energy: -478.789 where: short stacking energy: -211.973 Base-Backbone interact. energy: -1.873 local terms energy: -254.946603 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.050000 Total energy: -611.326118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326118 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -191.905 Base-Backbone interact. energy: -0.369 local terms energy: -248.064164 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -511.024983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024983 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -164.059 Base-Backbone interact. energy: 1.730 local terms energy: -206.954013 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -462.707126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.707126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.707126 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -135.047 Base-Backbone interact. energy: 1.296 local terms energy: -205.044090 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.200000 Total energy: -301.762518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.762518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.762518 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.460 local terms energy: -180.036689 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -277.913609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.913609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.913609 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.629 local terms energy: -184.305927 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -239.200946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.200946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.200946 (E_RNA) where: Base-Base interactions energy: -87.876 where: short stacking energy: -67.408 Base-Backbone interact. energy: 1.882 local terms energy: -153.207443 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: 12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -232.650190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.650190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.650190 (E_RNA) where: Base-Base interactions energy: -104.128 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.128 local terms energy: -128.460092 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -795.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.680188 (E_RNA) where: Base-Base interactions energy: -528.097 where: short stacking energy: -249.610 Base-Backbone interact. energy: -1.837 local terms energy: -266.569072 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -747.169581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.169581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.169581 (E_RNA) where: Base-Base interactions energy: -470.927 where: short stacking energy: -232.971 Base-Backbone interact. energy: -0.551 local terms energy: -275.692311 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.000000 Total energy: -708.073322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.073322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.073322 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -223.823 Base-Backbone interact. energy: -0.203 local terms energy: -245.324811 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -574.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886499 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -198.524 Base-Backbone interact. energy: 0.421 local terms energy: -236.624923 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.100000 Total energy: -561.082461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082461 (E_RNA) where: Base-Base interactions energy: -331.430 where: short stacking energy: -193.933 Base-Backbone interact. energy: -0.818 local terms energy: -228.835046 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.150000 Total energy: -499.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900053 (E_RNA) where: Base-Base interactions energy: -291.848 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.142 local terms energy: -207.910371 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -279.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.481156 (E_RNA) where: Base-Base interactions energy: -102.116 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.176 local terms energy: -177.189787 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.250000 Total energy: -253.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.731031 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -80.079 Base-Backbone interact. energy: 1.889 local terms energy: -156.501449 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -256.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732692 (E_RNA) where: Base-Base interactions energy: -97.238 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.389 local terms energy: -159.718228 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -224.697212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.697212 (E_RNA) where: Base-Base interactions energy: -74.811 where: short stacking energy: -55.866 Base-Backbone interact. energy: 2.954 local terms energy: -152.839457 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -780.689225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.689225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.689225 (E_RNA) where: Base-Base interactions energy: -515.561 where: short stacking energy: -223.567 Base-Backbone interact. energy: -0.886 local terms energy: -264.241585 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -57.486 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: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -744.711610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.711610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.711610 (E_RNA) where: Base-Base interactions energy: -496.351 where: short stacking energy: -216.285 Base-Backbone interact. energy: -0.543 local terms energy: -247.817766 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.000000 Total energy: -720.835467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.835467 (E_RNA) where: Base-Base interactions energy: -468.439 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.155 local terms energy: -252.240883 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.050000 Total energy: -553.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303578 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -152.211 Base-Backbone interact. energy: -1.509 local terms energy: -223.967875 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -535.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316486 (E_RNA) where: Base-Base interactions energy: -312.001 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.412 local terms energy: -222.903872 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -477.468198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.468198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468198 (E_RNA) where: Base-Base interactions energy: -274.059 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.582 local terms energy: -202.827254 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -14.961 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -271.127974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.127974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127974 (E_RNA) where: Base-Base interactions energy: -109.589 where: short stacking energy: -90.916 Base-Backbone interact. energy: -1.135 local terms energy: -161.752372 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -276.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.880581 (E_RNA) where: Base-Base interactions energy: -103.002 where: short stacking energy: -95.815 Base-Backbone interact. energy: 1.944 local terms energy: -175.822538 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.300000 Total energy: -232.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.025736 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -56.051 Base-Backbone interact. energy: 0.762 local terms energy: -161.247859 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: 11.161 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.350000 Total energy: -223.769311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769311 (E_RNA) where: Base-Base interactions energy: -60.110 where: short stacking energy: -49.272 Base-Backbone interact. energy: 4.077 local terms energy: -167.859046 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -791.797510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.797510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.797510 (E_RNA) where: Base-Base interactions energy: -526.655 where: short stacking energy: -235.182 Base-Backbone interact. energy: 0.555 local terms energy: -265.697082 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -786.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.250402 (E_RNA) where: Base-Base interactions energy: -506.896 where: short stacking energy: -243.202 Base-Backbone interact. energy: -1.517 local terms energy: -277.836730 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.000000 Total energy: -651.166889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.166889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.166889 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -214.612 Base-Backbone interact. energy: 0.081 local terms energy: -249.900909 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -645.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.285635 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -210.803 Base-Backbone interact. energy: 0.089 local terms energy: -246.346125 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.100000 Total energy: -541.703746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703746 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.551 local terms energy: -232.605902 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -38.431 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -519.332530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.332530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.332530 (E_RNA) where: Base-Base interactions energy: -304.839 where: short stacking energy: -164.772 Base-Backbone interact. energy: 0.747 local terms energy: -215.240434 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.200000 Total energy: -281.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.179522 (E_RNA) where: Base-Base interactions energy: -121.247 where: short stacking energy: -84.713 Base-Backbone interact. energy: 1.481 local terms energy: -161.412779 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.250000 Total energy: -270.328942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.328942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.328942 (E_RNA) where: Base-Base interactions energy: -106.651 where: short stacking energy: -86.726 Base-Backbone interact. energy: 0.388 local terms energy: -164.066110 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.300000 Total energy: -232.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.431048 (E_RNA) where: Base-Base interactions energy: -76.603 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.976 local terms energy: -154.851796 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: 5.915 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.350000 Total energy: -231.602619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.602619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.602619 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -82.576 Base-Backbone interact. energy: 0.867 local terms energy: -146.158558 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: 12.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -789.038462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.038462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.038462 (E_RNA) where: Base-Base interactions energy: -533.083 where: short stacking energy: -225.508 Base-Backbone interact. energy: -1.367 local terms energy: -254.588071 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -710.303361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.303361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.303361 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -210.689 Base-Backbone interact. energy: -0.237 local terms energy: -266.954638 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -639.747489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.747489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.747489 (E_RNA) where: Base-Base interactions energy: -381.196 where: short stacking energy: -197.446 Base-Backbone interact. energy: 0.200 local terms energy: -258.751958 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -623.639376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.639376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.639376 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -201.321 Base-Backbone interact. energy: 0.828 local terms energy: -221.189816 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.100000 Total energy: -509.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561936 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.995 local terms energy: -196.293637 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -511.761624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761624 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.295 local terms energy: -209.459215 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -325.652854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.652854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.652854 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.243 local terms energy: -172.241666 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -275.273828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.273828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.273828 (E_RNA) where: Base-Base interactions energy: -103.335 where: short stacking energy: -89.939 Base-Backbone interact. energy: 3.175 local terms energy: -175.114517 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -261.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.701627 (E_RNA) where: Base-Base interactions energy: -98.584 where: short stacking energy: -72.717 Base-Backbone interact. energy: 1.585 local terms energy: -164.703117 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: 9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -224.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.246399 (E_RNA) where: Base-Base interactions energy: -73.790 where: short stacking energy: -55.577 Base-Backbone interact. energy: -1.199 local terms energy: -149.257205 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: 7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -824.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.286288 (E_RNA) where: Base-Base interactions energy: -559.558 where: short stacking energy: -229.095 Base-Backbone interact. energy: -2.060 local terms energy: -262.668439 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -731.623641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.623641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.623641 (E_RNA) where: Base-Base interactions energy: -473.719 where: short stacking energy: -219.025 Base-Backbone interact. energy: -0.732 local terms energy: -257.171853 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.000000 Total energy: -643.723250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.723250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.723250 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -208.279 Base-Backbone interact. energy: -0.455 local terms energy: -228.176257 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -625.314065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.314065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.314065 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -220.757 Base-Backbone interact. energy: -0.447 local terms energy: -230.255139 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -507.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932838 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.109 local terms energy: -202.889746 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -490.512074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512074 (E_RNA) where: Base-Base interactions energy: -281.149 where: short stacking energy: -154.959 Base-Backbone interact. energy: 1.757 local terms energy: -211.120943 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.200000 Total energy: -280.319051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.319051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.319051 (E_RNA) where: Base-Base interactions energy: -108.419 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.839 local terms energy: -171.061666 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 7.116 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.250000 Total energy: -287.398197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398197 (E_RNA) where: Base-Base interactions energy: -122.113 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.196 local terms energy: -165.089144 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.300000 Total energy: -252.429571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.429571 (E_RNA) where: Base-Base interactions energy: -90.618 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.478 local terms energy: -161.333923 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.350000 Total energy: -221.427715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.427715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.427715 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -51.366 Base-Backbone interact. energy: -1.298 local terms energy: -151.349853 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: 15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -816.120080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.120080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.120080 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -235.411 Base-Backbone interact. energy: -0.138 local terms energy: -250.225707 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 0.950000 Total energy: -735.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.430458 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -229.961 Base-Backbone interact. energy: -0.325 local terms energy: -263.400862 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -642.493648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.493648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.493648 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -196.210 Base-Backbone interact. energy: -0.212 local terms energy: -242.300110 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -619.112267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.112267 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -197.254 Base-Backbone interact. energy: -0.081 local terms energy: -229.142030 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.100000 Total energy: -498.201171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.201171 (E_RNA) where: Base-Base interactions energy: -291.954 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.477 local terms energy: -205.770387 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.150000 Total energy: -454.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.323926 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.173 local terms energy: -187.398800 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -281.626529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.626529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.626529 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.388 local terms energy: -167.366770 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -256.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.943882 (E_RNA) where: Base-Base interactions energy: -113.984 where: short stacking energy: -79.978 Base-Backbone interact. energy: -2.135 local terms energy: -140.824286 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: 11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -249.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.499174 (E_RNA) where: Base-Base interactions energy: -107.482 where: short stacking energy: -77.563 Base-Backbone interact. energy: 2.564 local terms energy: -145.384517 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -220.490238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490238 (E_RNA) where: Base-Base interactions energy: -85.843 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.470 local terms energy: -135.489535 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -815.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.546992 (E_RNA) where: Base-Base interactions energy: -553.727 where: short stacking energy: -215.589 Base-Backbone interact. energy: -1.284 local terms energy: -260.535590 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -718.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.763794 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -214.249 Base-Backbone interact. energy: 0.282 local terms energy: -245.973719 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -685.807274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.807274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.807274 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -212.528 Base-Backbone interact. energy: -0.380 local terms energy: -262.646756 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -618.247954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.247954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247954 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -224.792 Base-Backbone interact. energy: 3.718 local terms energy: -242.104041 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -523.368390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368390 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.974 local terms energy: -207.076419 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -493.473190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.473190 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -165.905 Base-Backbone interact. energy: -1.541 local terms energy: -197.431396 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -282.407846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407846 (E_RNA) where: Base-Base interactions energy: -118.379 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.826 local terms energy: -163.202992 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.250000 Total energy: -277.410993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410993 (E_RNA) where: Base-Base interactions energy: -121.935 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.771 local terms energy: -154.705735 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -315.601040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.601040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.601040 (E_RNA) where: Base-Base interactions energy: -145.232 where: short stacking energy: -81.477 Base-Backbone interact. energy: 1.617 local terms energy: -171.985697 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.350000 Total energy: -243.672234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.672234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.672234 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -70.067 Base-Backbone interact. energy: 0.186 local terms energy: -162.881098 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -809.853925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.853925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.853925 (E_RNA) where: Base-Base interactions energy: -538.574 where: short stacking energy: -232.895 Base-Backbone interact. energy: 0.694 local terms energy: -271.974714 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -717.688778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.688778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.688778 (E_RNA) where: Base-Base interactions energy: -455.789 where: short stacking energy: -229.201 Base-Backbone interact. energy: -0.257 local terms energy: -263.640371 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -677.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.682197 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -204.235 Base-Backbone interact. energy: 0.028 local terms energy: -235.113912 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -616.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.906390 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.285 local terms energy: -236.371734 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -532.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765302 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -171.889 Base-Backbone interact. energy: 0.861 local terms energy: -202.056545 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -478.092761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.092761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092761 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.637 local terms energy: -208.234184 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -282.068924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.068924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.068924 (E_RNA) where: Base-Base interactions energy: -121.555 where: short stacking energy: -96.296 Base-Backbone interact. energy: -1.415 local terms energy: -159.098645 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: 4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -316.227991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227991 (E_RNA) where: Base-Base interactions energy: -161.925 where: short stacking energy: -91.075 Base-Backbone interact. energy: -2.196 local terms energy: -159.039358 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -277.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.455618 (E_RNA) where: Base-Base interactions energy: -98.669 where: short stacking energy: -70.808 Base-Backbone interact. energy: 0.517 local terms energy: -179.303704 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: 5.684 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.350000 Total energy: -231.197592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.197592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197592 (E_RNA) where: Base-Base interactions energy: -78.012 where: short stacking energy: -68.104 Base-Backbone interact. energy: 1.288 local terms energy: -154.473059 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -819.674322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.674322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.674322 (E_RNA) where: Base-Base interactions energy: -536.628 where: short stacking energy: -245.163 Base-Backbone interact. energy: -0.844 local terms energy: -282.202202 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 0.950000 Total energy: -717.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.442578 (E_RNA) where: Base-Base interactions energy: -450.200 where: short stacking energy: -211.591 Base-Backbone interact. energy: 0.853 local terms energy: -268.095634 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -683.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.163737 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -206.918 Base-Backbone interact. energy: 0.908 local terms energy: -239.458956 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.050000 Total energy: -611.197904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197904 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.769 local terms energy: -222.684528 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.100000 Total energy: -534.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224262 (E_RNA) where: Base-Base interactions energy: -304.349 where: short stacking energy: -166.542 Base-Backbone interact. energy: 0.701 local terms energy: -230.576331 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -448.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.378220 (E_RNA) where: Base-Base interactions energy: -217.557 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.377 local terms energy: -230.444767 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -354.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172399 (E_RNA) where: Base-Base interactions energy: -175.693 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.848 local terms energy: -178.139219 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -256.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.394781 (E_RNA) where: Base-Base interactions energy: -89.090 where: short stacking energy: -66.040 Base-Backbone interact. energy: -3.677 local terms energy: -163.627826 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -261.062435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.062435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.062435 (E_RNA) where: Base-Base interactions energy: -113.367 where: short stacking energy: -67.067 Base-Backbone interact. energy: 0.650 local terms energy: -148.430518 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: 4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -245.127065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.127065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.127065 (E_RNA) where: Base-Base interactions energy: -93.341 where: short stacking energy: -80.116 Base-Backbone interact. energy: 0.052 local terms energy: -152.177525 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -821.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.594372 (E_RNA) where: Base-Base interactions energy: -538.807 where: short stacking energy: -248.600 Base-Backbone interact. energy: -0.186 local terms energy: -282.600819 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 0.950000 Total energy: -755.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.331934 (E_RNA) where: Base-Base interactions energy: -507.851 where: short stacking energy: -231.216 Base-Backbone interact. energy: -0.425 local terms energy: -247.628750 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -708.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.069269 (E_RNA) where: Base-Base interactions energy: -464.724 where: short stacking energy: -208.420 Base-Backbone interact. energy: -0.573 local terms energy: -242.772623 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -638.375278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.375278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.375278 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -187.834 Base-Backbone interact. energy: 0.616 local terms energy: -247.737666 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -516.655006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.655006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.655006 (E_RNA) where: Base-Base interactions energy: -295.854 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.169 local terms energy: -220.631969 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.150000 Total energy: -471.964135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.964135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.964135 (E_RNA) where: Base-Base interactions energy: -267.502 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.544 local terms energy: -203.917357 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -336.986070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.986070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986070 (E_RNA) where: Base-Base interactions energy: -179.740 where: short stacking energy: -114.348 Base-Backbone interact. energy: 0.629 local terms energy: -157.895768 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -282.445606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.445606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.445606 (E_RNA) where: Base-Base interactions energy: -135.002 where: short stacking energy: -83.093 Base-Backbone interact. energy: -2.770 local terms energy: -149.026545 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: 10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -259.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.555188 (E_RNA) where: Base-Base interactions energy: -94.529 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.264 local terms energy: -164.845686 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -219.051581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.051581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.051581 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -60.583 Base-Backbone interact. energy: -1.064 local terms energy: -148.767144 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -812.227373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.227373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.227373 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -236.110 Base-Backbone interact. energy: -1.472 local terms energy: -283.697913 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 0.950000 Total energy: -735.177771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.177771 (E_RNA) where: Base-Base interactions energy: -474.971 where: short stacking energy: -239.112 Base-Backbone interact. energy: -1.363 local terms energy: -259.066770 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -709.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.399754 (E_RNA) where: Base-Base interactions energy: -462.491 where: short stacking energy: -209.564 Base-Backbone interact. energy: -0.736 local terms energy: -246.172719 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.050000 Total energy: -633.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.107543 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -214.929 Base-Backbone interact. energy: 0.059 local terms energy: -235.090909 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.100000 Total energy: -558.086407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086407 (E_RNA) where: Base-Base interactions energy: -336.718 where: short stacking energy: -163.882 Base-Backbone interact. energy: 0.853 local terms energy: -222.221336 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -418.481241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.481241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481241 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -125.701 Base-Backbone interact. energy: -1.125 local terms energy: -192.181081 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -374.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.417745 (E_RNA) where: Base-Base interactions energy: -188.665 where: short stacking energy: -111.913 Base-Backbone interact. energy: -1.002 local terms energy: -184.751186 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -283.456991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.456991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.456991 (E_RNA) where: Base-Base interactions energy: -124.892 where: short stacking energy: -88.978 Base-Backbone interact. energy: -2.182 local terms energy: -156.382664 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: 5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -244.655397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.655397 (E_RNA) where: Base-Base interactions energy: -87.914 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.749 local terms energy: -156.603071 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: 6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -235.853411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.853411 (E_RNA) where: Base-Base interactions energy: -74.429 where: short stacking energy: -56.055 Base-Backbone interact. energy: -1.338 local terms energy: -160.086885 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -807.896710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.896710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896710 (E_RNA) where: Base-Base interactions energy: -534.105 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.946 local terms energy: -272.846236 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -746.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.410838 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -237.899 Base-Backbone interact. energy: -0.172 local terms energy: -254.592947 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.000000 Total energy: -685.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.366333 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -205.971 Base-Backbone interact. energy: -0.727 local terms energy: -240.081722 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -603.770988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770988 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -187.581 Base-Backbone interact. energy: 1.784 local terms energy: -227.240057 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -628.678621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.678621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.678621 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -192.212 Base-Backbone interact. energy: 0.773 local terms energy: -242.826676 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.150000 Total energy: -430.318715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.318715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.318715 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.689 local terms energy: -190.169627 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -420.525102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.525102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.525102 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -131.654 Base-Backbone interact. energy: -2.417 local terms energy: -182.990921 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.250000 Total energy: -240.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734552 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.916 local terms energy: -158.187665 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -213.919877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.919877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919877 (E_RNA) where: Base-Base interactions energy: -80.449 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.009 local terms energy: -134.548083 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -225.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.117582 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -63.838 Base-Backbone interact. energy: 0.224 local terms energy: -159.480216 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -829.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.617081 (E_RNA) where: Base-Base interactions energy: -546.395 where: short stacking energy: -236.865 Base-Backbone interact. energy: -0.162 local terms energy: -283.059724 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -59.700 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -732.445999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.445999 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -220.532 Base-Backbone interact. energy: -0.417 local terms energy: -265.401238 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -732.857143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.857143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.857143 (E_RNA) where: Base-Base interactions energy: -488.781 where: short stacking energy: -212.479 Base-Backbone interact. energy: -0.463 local terms energy: -243.613460 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -605.493306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493306 (E_RNA) where: Base-Base interactions energy: -370.114 where: short stacking energy: -205.756 Base-Backbone interact. energy: -0.696 local terms energy: -234.683998 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.100000 Total energy: -588.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142839 (E_RNA) where: Base-Base interactions energy: -348.506 where: short stacking energy: -165.215 Base-Backbone interact. energy: 0.604 local terms energy: -240.240539 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -449.878972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.878972 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.396 local terms energy: -207.831362 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.200000 Total energy: -387.464277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.464277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464277 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -136.847 Base-Backbone interact. energy: -1.741 local terms energy: -162.937845 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -263.576497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.576497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.576497 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -77.202 Base-Backbone interact. energy: -2.411 local terms energy: -172.723934 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -262.492093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492093 (E_RNA) where: Base-Base interactions energy: -113.672 where: short stacking energy: -71.141 Base-Backbone interact. energy: -1.370 local terms energy: -147.449920 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: 12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -220.438548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438548 (E_RNA) where: Base-Base interactions energy: -65.969 where: short stacking energy: -55.963 Base-Backbone interact. energy: -2.224 local terms energy: -152.245496 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: 7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -809.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.504633 (E_RNA) where: Base-Base interactions energy: -533.953 where: short stacking energy: -229.322 Base-Backbone interact. energy: -2.252 local terms energy: -273.299989 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -762.708374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.708374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.708374 (E_RNA) where: Base-Base interactions energy: -506.445 where: short stacking energy: -226.820 Base-Backbone interact. energy: -1.684 local terms energy: -254.579447 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -710.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.589293 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -219.500 Base-Backbone interact. energy: -0.611 local terms energy: -270.167593 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -633.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.456226 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.553 local terms energy: -234.015995 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.132675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132675 (E_RNA) where: Base-Base interactions energy: -323.371 where: short stacking energy: -177.267 Base-Backbone interact. energy: -1.129 local terms energy: -245.192088 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -422.753214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.753214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.753214 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -137.808 Base-Backbone interact. energy: 2.061 local terms energy: -202.676719 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -364.543371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.543371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.543371 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.931 local terms energy: -187.904537 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -296.012299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.012299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.012299 (E_RNA) where: Base-Base interactions energy: -130.384 where: short stacking energy: -90.718 Base-Backbone interact. energy: 0.539 local terms energy: -166.167823 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -235.247458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.247458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.247458 (E_RNA) where: Base-Base interactions energy: -65.613 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.736 local terms energy: -168.898101 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -236.211579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.211579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.211579 (E_RNA) where: Base-Base interactions energy: -74.235 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.538 local terms energy: -161.438348 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -813.261646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.261646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.261646 (E_RNA) where: Base-Base interactions energy: -549.555 where: short stacking energy: -228.499 Base-Backbone interact. energy: -1.892 local terms energy: -261.814634 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -764.130235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.130235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.130235 (E_RNA) where: Base-Base interactions energy: -504.941 where: short stacking energy: -207.098 Base-Backbone interact. energy: -0.480 local terms energy: -258.709085 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.000000 Total energy: -708.323305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.323305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.323305 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -229.295 Base-Backbone interact. energy: 1.542 local terms energy: -258.198913 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -657.597726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.597726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.597726 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -203.345 Base-Backbone interact. energy: 0.992 local terms energy: -233.587382 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -541.770424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.770424 (E_RNA) where: Base-Base interactions energy: -323.940 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.227 local terms energy: -217.603472 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -445.042514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.042514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.042514 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -129.636 Base-Backbone interact. energy: 1.606 local terms energy: -216.825149 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -315.774596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774596 (E_RNA) where: Base-Base interactions energy: -136.934 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.321 local terms energy: -178.519018 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -353.372930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.372930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.372930 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.822 local terms energy: -163.309736 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -280.213701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.213701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.213701 (E_RNA) where: Base-Base interactions energy: -115.371 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.730 local terms energy: -164.113087 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.350000 Total energy: -236.587204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.587204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.587204 (E_RNA) where: Base-Base interactions energy: -77.176 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.983 local terms energy: -158.428514 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -809.898660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.898660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.898660 (E_RNA) where: Base-Base interactions energy: -532.107 where: short stacking energy: -223.623 Base-Backbone interact. energy: -1.918 local terms energy: -275.873372 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -746.214603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.214603 (E_RNA) where: Base-Base interactions energy: -504.163 where: short stacking energy: -199.783 Base-Backbone interact. energy: -0.429 local terms energy: -241.622612 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.000000 Total energy: -708.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.670735 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -241.738 Base-Backbone interact. energy: -1.036 local terms energy: -266.357531 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -663.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.024604 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -209.316 Base-Backbone interact. energy: 0.659 local terms energy: -238.111270 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.100000 Total energy: -564.054444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054444 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -179.667 Base-Backbone interact. energy: 1.586 local terms energy: -231.376176 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -424.791522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.791522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.791522 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.663 local terms energy: -200.140478 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.200000 Total energy: -334.185624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.185624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.185624 (E_RNA) where: Base-Base interactions energy: -156.158 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.831 local terms energy: -177.196704 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -360.139048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139048 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.620 local terms energy: -174.371879 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -242.806165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.806165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.806165 (E_RNA) where: Base-Base interactions energy: -98.482 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.213 local terms energy: -144.111766 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: 10.422 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.350000 Total energy: -226.115606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.115606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115606 (E_RNA) where: Base-Base interactions energy: -84.652 where: short stacking energy: -67.725 Base-Backbone interact. energy: 0.553 local terms energy: -142.016049 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: 5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -817.637868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.637868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.637868 (E_RNA) where: Base-Base interactions energy: -554.008 where: short stacking energy: -241.664 Base-Backbone interact. energy: -0.068 local terms energy: -263.562744 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -730.958365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.958365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.958365 (E_RNA) where: Base-Base interactions energy: -477.982 where: short stacking energy: -211.434 Base-Backbone interact. energy: -0.701 local terms energy: -252.275333 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.000000 Total energy: -736.375845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.375845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.375845 (E_RNA) where: Base-Base interactions energy: -456.877 where: short stacking energy: -238.213 Base-Backbone interact. energy: -0.697 local terms energy: -278.801623 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -633.569452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.569452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.569452 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -200.183 Base-Backbone interact. energy: -1.327 local terms energy: -226.314619 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.100000 Total energy: -536.581091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581091 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -167.787 Base-Backbone interact. energy: -1.381 local terms energy: -222.718475 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -395.516345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.516345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.516345 (E_RNA) where: Base-Base interactions energy: -191.875 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.887 local terms energy: -202.754092 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -421.026798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.026798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026798 (E_RNA) where: Base-Base interactions energy: -239.862 where: short stacking energy: -108.028 Base-Backbone interact. energy: -1.182 local terms energy: -179.983240 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.250000 Total energy: -285.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911057 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.013 local terms energy: -157.499070 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -258.685293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.685293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.685293 (E_RNA) where: Base-Base interactions energy: -102.197 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.272 local terms energy: -156.215931 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.350000 Total energy: -225.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.721022 (E_RNA) where: Base-Base interactions energy: -75.882 where: short stacking energy: -64.818 Base-Backbone interact. energy: -3.025 local terms energy: -147.243155 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: 8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -824.209862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.209862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.209862 (E_RNA) where: Base-Base interactions energy: -572.200 where: short stacking energy: -249.014 Base-Backbone interact. energy: -1.401 local terms energy: -250.609087 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -743.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.565214 (E_RNA) where: Base-Base interactions energy: -482.546 where: short stacking energy: -245.809 Base-Backbone interact. energy: 2.735 local terms energy: -263.753465 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -707.864075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.864075 (E_RNA) where: Base-Base interactions energy: -448.868 where: short stacking energy: -216.908 Base-Backbone interact. energy: -0.172 local terms energy: -258.823619 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.050000 Total energy: -630.166538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.166538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.166538 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -179.942 Base-Backbone interact. energy: -1.615 local terms energy: -239.219746 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -39.240 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -539.858406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858406 (E_RNA) where: Base-Base interactions energy: -331.901 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.638 local terms energy: -208.671314 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -475.069817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.069817 (E_RNA) where: Base-Base interactions energy: -271.592 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.933 local terms energy: -202.749156 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -423.430579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430579 (E_RNA) where: Base-Base interactions energy: -236.347 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.491 local terms energy: -186.592710 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -274.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608161 (E_RNA) where: Base-Base interactions energy: -89.363 where: short stacking energy: -67.473 Base-Backbone interact. energy: 0.077 local terms energy: -185.426625 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -255.266837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.266837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.266837 (E_RNA) where: Base-Base interactions energy: -95.404 where: short stacking energy: -60.638 Base-Backbone interact. energy: 0.736 local terms energy: -164.358034 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: 10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -232.741410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.741410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.741410 (E_RNA) where: Base-Base interactions energy: -78.574 where: short stacking energy: -63.779 Base-Backbone interact. energy: 1.996 local terms energy: -157.557114 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -811.550455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.550455 (E_RNA) where: Base-Base interactions energy: -528.355 where: short stacking energy: -220.954 Base-Backbone interact. energy: -1.278 local terms energy: -281.917093 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 0.950000 Total energy: -741.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.185384 (E_RNA) where: Base-Base interactions energy: -474.799 where: short stacking energy: -238.133 Base-Backbone interact. energy: 0.219 local terms energy: -267.244279 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -741.900763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.900763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.900763 (E_RNA) where: Base-Base interactions energy: -487.902 where: short stacking energy: -227.653 Base-Backbone interact. energy: -1.138 local terms energy: -252.861059 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -654.673008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.673008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.673008 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.729 local terms energy: -243.339051 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.100000 Total energy: -507.541377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541377 (E_RNA) where: Base-Base interactions energy: -284.504 where: short stacking energy: -166.830 Base-Backbone interact. energy: 2.294 local terms energy: -225.331056 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -505.442883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442883 (E_RNA) where: Base-Base interactions energy: -305.540 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.701 local terms energy: -200.235113 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -426.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.500783 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.492 local terms energy: -183.736868 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -271.444385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.444385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.444385 (E_RNA) where: Base-Base interactions energy: -111.525 where: short stacking energy: -93.130 Base-Backbone interact. energy: -1.832 local terms energy: -158.086768 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: 8.730 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.300000 Total energy: -249.721874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.721874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.721874 (E_RNA) where: Base-Base interactions energy: -100.269 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.290 local terms energy: -149.663652 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -242.859284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.859284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859284 (E_RNA) where: Base-Base interactions energy: -76.072 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.143 local terms energy: -166.644890 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -803.561330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.561330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.561330 (E_RNA) where: Base-Base interactions energy: -540.407 where: short stacking energy: -245.752 Base-Backbone interact. energy: -1.307 local terms energy: -261.847285 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 0.950000 Total energy: -742.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.474140 (E_RNA) where: Base-Base interactions energy: -473.282 where: short stacking energy: -228.807 Base-Backbone interact. energy: -0.574 local terms energy: -268.618076 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -735.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.278893 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -213.153 Base-Backbone interact. energy: -0.309 local terms energy: -254.279299 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.050000 Total energy: -668.853076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.853076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.853076 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.495 local terms energy: -234.649048 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.893806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893806 (E_RNA) where: Base-Base interactions energy: -283.177 where: short stacking energy: -163.842 Base-Backbone interact. energy: 0.578 local terms energy: -233.476930 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -534.794224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794224 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.668 local terms energy: -209.344235 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -408.832434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.832434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.832434 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -116.864 Base-Backbone interact. energy: 0.184 local terms energy: -191.672418 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.250000 Total energy: -247.271606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.271606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.271606 (E_RNA) where: Base-Base interactions energy: -100.022 where: short stacking energy: -99.779 Base-Backbone interact. energy: 1.655 local terms energy: -148.904863 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -239.384039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.384039 (E_RNA) where: Base-Base interactions energy: -73.070 where: short stacking energy: -54.385 Base-Backbone interact. energy: 1.735 local terms energy: -168.049008 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: 6.047 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -221.224364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.224364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.224364 (E_RNA) where: Base-Base interactions energy: -74.669 where: short stacking energy: -74.729 Base-Backbone interact. energy: -2.454 local terms energy: -144.101609 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -805.954675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.954675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.954675 (E_RNA) where: Base-Base interactions energy: -526.897 where: short stacking energy: -252.004 Base-Backbone interact. energy: -0.286 local terms energy: -278.772014 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 0.950000 Total energy: -743.755121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.755121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.755121 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -230.598 Base-Backbone interact. energy: -1.334 local terms energy: -275.883430 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -725.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.951730 (E_RNA) where: Base-Base interactions energy: -472.559 where: short stacking energy: -219.569 Base-Backbone interact. energy: -0.280 local terms energy: -253.113257 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.050000 Total energy: -672.684499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.684499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.684499 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -221.769 Base-Backbone interact. energy: -0.030 local terms energy: -242.369386 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.100000 Total energy: -526.304521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304521 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.406 local terms energy: -216.151701 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.150000 Total energy: -430.482225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.482225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482225 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -101.975 Base-Backbone interact. energy: 2.039 local terms energy: -187.155861 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.200000 Total energy: -448.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.950266 (E_RNA) where: Base-Base interactions energy: -236.254 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.632 local terms energy: -212.064119 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.250000 Total energy: -268.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.909830 (E_RNA) where: Base-Base interactions energy: -95.707 where: short stacking energy: -85.601 Base-Backbone interact. energy: -1.274 local terms energy: -171.928843 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -12.399 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -272.815646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.815646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.815646 (E_RNA) where: Base-Base interactions energy: -101.860 where: short stacking energy: -74.535 Base-Backbone interact. energy: 1.132 local terms energy: -172.087252 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -223.559410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.559410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.559410 (E_RNA) where: Base-Base interactions energy: -81.347 where: short stacking energy: -71.558 Base-Backbone interact. energy: 2.986 local terms energy: -145.198129 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -822.166040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.166040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.166040 (E_RNA) where: Base-Base interactions energy: -545.600 where: short stacking energy: -231.974 Base-Backbone interact. energy: -1.536 local terms energy: -275.030465 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 0.950000 Total energy: -752.896062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.896062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.896062 (E_RNA) where: Base-Base interactions energy: -483.954 where: short stacking energy: -227.916 Base-Backbone interact. energy: 1.179 local terms energy: -270.120874 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.000000 Total energy: -716.799162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.799162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.799162 (E_RNA) where: Base-Base interactions energy: -461.516 where: short stacking energy: -230.956 Base-Backbone interact. energy: -0.185 local terms energy: -255.097952 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -671.184646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.184646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.184646 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -201.605 Base-Backbone interact. energy: -1.089 local terms energy: -241.692007 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -516.366721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.366721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366721 (E_RNA) where: Base-Base interactions energy: -313.051 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.595 local terms energy: -202.802482 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -443.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772471 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -123.546 Base-Backbone interact. energy: -2.865 local terms energy: -189.087544 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -412.653889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.653889 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.605 local terms energy: -198.045791 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.250000 Total energy: -273.220596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.220596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220596 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -71.491 Base-Backbone interact. energy: 0.164 local terms energy: -169.153214 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.300000 Total energy: -240.567740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.567740 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -80.512 Base-Backbone interact. energy: 1.420 local terms energy: -155.870188 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -219.711253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711253 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.402 local terms energy: -153.757644 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -800.400468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.400468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.400468 (E_RNA) where: Base-Base interactions energy: -514.171 where: short stacking energy: -234.275 Base-Backbone interact. energy: -0.609 local terms energy: -285.620281 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 0.950000 Total energy: -724.551640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.551640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.551640 (E_RNA) where: Base-Base interactions energy: -460.115 where: short stacking energy: -213.632 Base-Backbone interact. energy: -1.652 local terms energy: -262.784695 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.000000 Total energy: -722.602646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.602646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.602646 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -232.308 Base-Backbone interact. energy: -1.134 local terms energy: -245.545900 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -663.199715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.199715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.199715 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -191.384 Base-Backbone interact. energy: 0.100 local terms energy: -229.584796 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.100000 Total energy: -528.362852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362852 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -173.252 Base-Backbone interact. energy: 1.086 local terms energy: -227.964324 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -417.332550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.332550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.332550 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -126.449 Base-Backbone interact. energy: 0.168 local terms energy: -204.398738 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -384.456852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.456852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456852 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.372 local terms energy: -158.358020 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.250000 Total energy: -275.651311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.651311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.651311 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.929 local terms energy: -151.100065 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -227.089481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089481 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -64.852 Base-Backbone interact. energy: 0.654 local terms energy: -156.202367 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: 7.995 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -222.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.955128 (E_RNA) where: Base-Base interactions energy: -68.526 where: short stacking energy: -64.642 Base-Backbone interact. energy: 1.209 local terms energy: -155.638033 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: 12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -811.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.399539 (E_RNA) where: Base-Base interactions energy: -532.425 where: short stacking energy: -255.398 Base-Backbone interact. energy: -0.029 local terms energy: -278.945809 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -758.789922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.789922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789922 (E_RNA) where: Base-Base interactions energy: -481.412 where: short stacking energy: -231.764 Base-Backbone interact. energy: -0.789 local terms energy: -276.588681 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -697.576932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.576932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.576932 (E_RNA) where: Base-Base interactions energy: -450.166 where: short stacking energy: -209.929 Base-Backbone interact. energy: -0.953 local terms energy: -246.458169 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.050000 Total energy: -684.839393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.839393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.839393 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -208.289 Base-Backbone interact. energy: -1.669 local terms energy: -255.826100 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -532.266540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.266540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.266540 (E_RNA) where: Base-Base interactions energy: -314.874 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.262 local terms energy: -217.130212 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.150000 Total energy: -409.629137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.629137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.629137 (E_RNA) where: Base-Base interactions energy: -222.313 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.379 local terms energy: -186.937369 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.200000 Total energy: -432.039798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.039798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.039798 (E_RNA) where: Base-Base interactions energy: -233.478 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.559 local terms energy: -198.156370 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -254.659133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.659133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659133 (E_RNA) where: Base-Base interactions energy: -92.224 where: short stacking energy: -51.037 Base-Backbone interact. energy: -1.236 local terms energy: -161.199190 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: 9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -241.745634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.745634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.745634 (E_RNA) where: Base-Base interactions energy: -96.304 where: short stacking energy: -78.958 Base-Backbone interact. energy: 0.806 local terms energy: -147.882709 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: 6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -229.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.764767 (E_RNA) where: Base-Base interactions energy: -83.826 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.058 local terms energy: -145.880711 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -808.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.428511 (E_RNA) where: Base-Base interactions energy: -526.639 where: short stacking energy: -240.960 Base-Backbone interact. energy: -3.060 local terms energy: -278.729009 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 0.950000 Total energy: -775.500437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.500437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.500437 (E_RNA) where: Base-Base interactions energy: -505.927 where: short stacking energy: -260.372 Base-Backbone interact. energy: 0.068 local terms energy: -269.641107 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.000000 Total energy: -691.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.198603 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -221.733 Base-Backbone interact. energy: -1.529 local terms energy: -258.436004 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.050000 Total energy: -643.036801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.036801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.036801 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -198.993 Base-Backbone interact. energy: 0.106 local terms energy: -246.479082 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.100000 Total energy: -532.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757363 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.416 local terms energy: -220.019006 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.150000 Total energy: -420.696325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.696325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.696325 (E_RNA) where: Base-Base interactions energy: -220.232 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.869 local terms energy: -201.482116 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -422.095645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.095645 (E_RNA) where: Base-Base interactions energy: -230.734 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.552 local terms energy: -190.809562 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -298.163560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163560 (E_RNA) where: Base-Base interactions energy: -131.370 where: short stacking energy: -89.967 Base-Backbone interact. energy: 0.690 local terms energy: -167.483474 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.300000 Total energy: -245.085818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.085818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085818 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -64.605 Base-Backbone interact. energy: 2.865 local terms energy: -179.388113 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: 5.286 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.350000 Total energy: -233.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.581492 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -59.571 Base-Backbone interact. energy: -2.049 local terms energy: -160.960187 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: 13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -808.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.479452 (E_RNA) where: Base-Base interactions energy: -533.622 where: short stacking energy: -247.734 Base-Backbone interact. energy: 0.344 local terms energy: -275.201113 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -745.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.082223 (E_RNA) where: Base-Base interactions energy: -476.771 where: short stacking energy: -244.723 Base-Backbone interact. energy: 0.150 local terms energy: -268.461337 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.000000 Total energy: -696.282329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.282329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.282329 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -228.503 Base-Backbone interact. energy: -1.417 local terms energy: -250.056662 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -63.751 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -658.972772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.972772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.972772 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -205.431 Base-Backbone interact. energy: -0.635 local terms energy: -248.203544 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -466.702654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.702654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.702654 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -129.750 Base-Backbone interact. energy: -2.815 local terms energy: -212.076988 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -434.058215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.058215 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -137.782 Base-Backbone interact. energy: 1.426 local terms energy: -200.232316 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -417.420249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.420249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.420249 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.651 local terms energy: -206.086461 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -276.750962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.750962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.750962 (E_RNA) where: Base-Base interactions energy: -96.354 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.524 local terms energy: -181.048689 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -264.661814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.661814 (E_RNA) where: Base-Base interactions energy: -103.879 where: short stacking energy: -96.650 Base-Backbone interact. energy: -1.131 local terms energy: -160.396377 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -219.547166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.547166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.547166 (E_RNA) where: Base-Base interactions energy: -71.690 where: short stacking energy: -64.619 Base-Backbone interact. energy: 0.019 local terms energy: -147.876512 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -806.932179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.932179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.932179 (E_RNA) where: Base-Base interactions energy: -528.924 where: short stacking energy: -248.521 Base-Backbone interact. energy: 2.991 local terms energy: -280.999230 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -759.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.569512 (E_RNA) where: Base-Base interactions energy: -497.639 where: short stacking energy: -237.801 Base-Backbone interact. energy: 0.958 local terms energy: -262.888383 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -701.272520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.272520 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -216.795 Base-Backbone interact. energy: -1.665 local terms energy: -266.453030 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.050000 Total energy: -623.634773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.634773 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -199.026 Base-Backbone interact. energy: -0.245 local terms energy: -227.530082 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -434.184644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.184644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.184644 (E_RNA) where: Base-Base interactions energy: -231.009 where: short stacking energy: -124.376 Base-Backbone interact. energy: 0.005 local terms energy: -203.180024 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -458.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626627 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.450 local terms energy: -202.123910 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -402.720496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.720496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.720496 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -125.549 Base-Backbone interact. energy: -1.422 local terms energy: -195.828369 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -250.545914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.545914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.545914 (E_RNA) where: Base-Base interactions energy: -78.223 where: short stacking energy: -66.664 Base-Backbone interact. energy: 0.805 local terms energy: -173.290408 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: 9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -249.312733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.312733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.312733 (E_RNA) where: Base-Base interactions energy: -82.195 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.002 local terms energy: -167.115801 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -218.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327337 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -55.983 Base-Backbone interact. energy: -1.044 local terms energy: -134.568626 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: 10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -833.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.096065 (E_RNA) where: Base-Base interactions energy: -558.790 where: short stacking energy: -260.214 Base-Backbone interact. energy: -0.463 local terms energy: -273.842479 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 0.950000 Total energy: -743.061365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.061365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.061365 (E_RNA) where: Base-Base interactions energy: -487.045 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.565 local terms energy: -255.452159 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -674.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.972654 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -198.422 Base-Backbone interact. energy: -1.128 local terms energy: -251.811024 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.050000 Total energy: -643.887266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.887266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887266 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -191.551 Base-Backbone interact. energy: -1.014 local terms energy: -239.288783 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.100000 Total energy: -509.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327633 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -158.775 Base-Backbone interact. energy: -1.533 local terms energy: -187.894543 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -483.226915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.226915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226915 (E_RNA) where: Base-Base interactions energy: -274.412 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.388 local terms energy: -208.427146 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -424.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.688200 (E_RNA) where: Base-Base interactions energy: -219.040 where: short stacking energy: -139.109 Base-Backbone interact. energy: 1.932 local terms energy: -207.579565 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -251.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.953406 (E_RNA) where: Base-Base interactions energy: -89.262 where: short stacking energy: -78.778 Base-Backbone interact. energy: 3.384 local terms energy: -166.075095 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: 4.151 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.300000 Total energy: -261.132783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.132783 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -83.978 Base-Backbone interact. energy: 4.174 local terms energy: -180.057385 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.350000 Total energy: -214.152561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.152561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.152561 (E_RNA) where: Base-Base interactions energy: -64.456 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.702 local terms energy: -148.994714 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -807.307974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.307974 (E_RNA) where: Base-Base interactions energy: -529.175 where: short stacking energy: -238.050 Base-Backbone interact. energy: -1.013 local terms energy: -277.120180 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 0.950000 Total energy: -709.441848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.441848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.441848 (E_RNA) where: Base-Base interactions energy: -455.768 where: short stacking energy: -229.248 Base-Backbone interact. energy: -0.147 local terms energy: -253.526754 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.000000 Total energy: -676.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.892614 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -217.827 Base-Backbone interact. energy: -0.341 local terms energy: -249.993231 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -663.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.432754 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -198.031 Base-Backbone interact. energy: -0.691 local terms energy: -236.784614 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -497.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.449494 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.398 local terms energy: -222.452732 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -430.760293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.760293 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.300 local terms energy: -190.839271 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -446.076870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.076870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076870 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -120.749 Base-Backbone interact. energy: 6.747 local terms energy: -210.662920 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -292.214624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.214624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.214624 (E_RNA) where: Base-Base interactions energy: -122.020 where: short stacking energy: -96.326 Base-Backbone interact. energy: 0.782 local terms energy: -171.500688 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -241.093891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.093891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.093891 (E_RNA) where: Base-Base interactions energy: -77.082 where: short stacking energy: -73.067 Base-Backbone interact. energy: -1.218 local terms energy: -162.793399 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.350000 Total energy: -227.329181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329181 (E_RNA) where: Base-Base interactions energy: -98.928 where: short stacking energy: -78.664 Base-Backbone interact. energy: -2.428 local terms energy: -125.972851 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -785.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.376976 (E_RNA) where: Base-Base interactions energy: -518.345 where: short stacking energy: -223.016 Base-Backbone interact. energy: 0.674 local terms energy: -267.706801 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -726.219481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.219481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.219481 (E_RNA) where: Base-Base interactions energy: -452.732 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.657 local terms energy: -273.184151 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -656.313358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.313358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313358 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -208.970 Base-Backbone interact. energy: -0.035 local terms energy: -244.962931 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -653.169546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.169546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.169546 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.984 local terms energy: -223.578139 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.100000 Total energy: -529.084614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084614 (E_RNA) where: Base-Base interactions energy: -311.699 where: short stacking energy: -182.226 Base-Backbone interact. energy: 0.480 local terms energy: -217.865546 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.150000 Total energy: -418.855874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.855874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.855874 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.071 local terms energy: -181.942803 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -394.789233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.789233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.789233 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -116.064 Base-Backbone interact. energy: 1.746 local terms energy: -208.399022 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -253.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.869207 (E_RNA) where: Base-Base interactions energy: -93.269 where: short stacking energy: -70.946 Base-Backbone interact. energy: 2.106 local terms energy: -162.705799 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: 10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -271.775138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.775138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.775138 (E_RNA) where: Base-Base interactions energy: -93.968 where: short stacking energy: -92.945 Base-Backbone interact. energy: 1.412 local terms energy: -179.218628 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.350000 Total energy: -219.806978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.806978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.806978 (E_RNA) where: Base-Base interactions energy: -74.206 where: short stacking energy: -67.565 Base-Backbone interact. energy: 2.817 local terms energy: -148.418030 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -803.342037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.342037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.342037 (E_RNA) where: Base-Base interactions energy: -517.989 where: short stacking energy: -237.243 Base-Backbone interact. energy: -1.583 local terms energy: -283.769898 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -754.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.662336 (E_RNA) where: Base-Base interactions energy: -488.280 where: short stacking energy: -228.942 Base-Backbone interact. energy: 0.584 local terms energy: -266.967013 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.000000 Total energy: -655.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.870331 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.774 local terms energy: -240.905803 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.050000 Total energy: -628.891459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.891459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.891459 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -195.011 Base-Backbone interact. energy: 0.402 local terms energy: -231.640995 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.100000 Total energy: -508.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.298900 (E_RNA) where: Base-Base interactions energy: -297.226 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.638 local terms energy: -211.219984 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -442.748129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.748129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.748129 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -139.751 Base-Backbone interact. energy: 2.299 local terms energy: -208.049537 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -392.171855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.171855 (E_RNA) where: Base-Base interactions energy: -197.492 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.622 local terms energy: -194.057542 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -268.415952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.415952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.415952 (E_RNA) where: Base-Base interactions energy: -98.392 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.511 local terms energy: -169.512126 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -233.257522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.257522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257522 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.121 local terms energy: -146.758083 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -218.424195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.424195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424195 (E_RNA) where: Base-Base interactions energy: -79.962 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.542 local terms energy: -137.920008 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: 9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -811.606084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.606084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.606084 (E_RNA) where: Base-Base interactions energy: -549.002 where: short stacking energy: -237.430 Base-Backbone interact. energy: -0.655 local terms energy: -261.948790 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 0.950000 Total energy: -745.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.766427 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -234.909 Base-Backbone interact. energy: 0.017 local terms energy: -284.440495 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.000000 Total energy: -671.257978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.257978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.257978 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -215.739 Base-Backbone interact. energy: 0.902 local terms energy: -226.065478 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -643.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.364168 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -203.199 Base-Backbone interact. energy: 0.260 local terms energy: -243.303664 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -529.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816435 (E_RNA) where: Base-Base interactions energy: -328.464 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.281 local terms energy: -201.461933 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -422.964023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.964023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964023 (E_RNA) where: Base-Base interactions energy: -211.160 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.425 local terms energy: -211.379541 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -387.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625084 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -107.872 Base-Backbone interact. energy: -1.050 local terms energy: -194.584268 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.250000 Total energy: -261.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094932 (E_RNA) where: Base-Base interactions energy: -89.075 where: short stacking energy: -77.658 Base-Backbone interact. energy: 0.904 local terms energy: -172.964406 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: 2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -237.999722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.999722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.999722 (E_RNA) where: Base-Base interactions energy: -100.936 where: short stacking energy: -85.065 Base-Backbone interact. energy: 3.063 local terms energy: -140.126098 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.350000 Total energy: -222.844834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.844834 (E_RNA) where: Base-Base interactions energy: -75.623 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.745 local terms energy: -146.648776 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: 2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -803.465069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.465069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.465069 (E_RNA) where: Base-Base interactions energy: -537.044 where: short stacking energy: -244.133 Base-Backbone interact. energy: -1.518 local terms energy: -264.903560 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 0.950000 Total energy: -755.161182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.161182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.161182 (E_RNA) where: Base-Base interactions energy: -489.189 where: short stacking energy: -263.605 Base-Backbone interact. energy: 0.520 local terms energy: -266.492476 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -672.187145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.187145 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -203.790 Base-Backbone interact. energy: 0.469 local terms energy: -268.503277 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.050000 Total energy: -651.221100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.221100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.221100 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -185.776 Base-Backbone interact. energy: -0.166 local terms energy: -257.072565 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.100000 Total energy: -595.762385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762385 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.129 local terms energy: -231.991733 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -415.001221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.001221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.001221 (E_RNA) where: Base-Base interactions energy: -230.882 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.559 local terms energy: -183.560369 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.200000 Total energy: -393.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.478442 (E_RNA) where: Base-Base interactions energy: -198.241 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.796 local terms energy: -194.879729 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -278.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.217105 (E_RNA) where: Base-Base interactions energy: -96.189 where: short stacking energy: -89.974 Base-Backbone interact. energy: 3.141 local terms energy: -186.264891 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -250.366955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366955 (E_RNA) where: Base-Base interactions energy: -93.350 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.958 local terms energy: -156.059239 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.350000 Total energy: -214.348840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.348840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348840 (E_RNA) where: Base-Base interactions energy: -71.158 where: short stacking energy: -66.854 Base-Backbone interact. energy: 2.183 local terms energy: -145.373247 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: 10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -785.503176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.503176 (E_RNA) where: Base-Base interactions energy: -520.400 where: short stacking energy: -249.213 Base-Backbone interact. energy: -1.065 local terms energy: -264.037952 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 0.950000 Total energy: -751.297440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.297440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297440 (E_RNA) where: Base-Base interactions energy: -478.877 where: short stacking energy: -235.158 Base-Backbone interact. energy: -0.854 local terms energy: -271.566949 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.000000 Total energy: -666.870683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.870683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.870683 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -213.338 Base-Backbone interact. energy: 0.858 local terms energy: -253.281220 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -668.992644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.992644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.992644 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -203.526 Base-Backbone interact. energy: -3.336 local terms energy: -253.040579 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -52.113 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -558.178596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.178596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178596 (E_RNA) where: Base-Base interactions energy: -338.597 where: short stacking energy: -155.899 Base-Backbone interact. energy: -1.377 local terms energy: -218.205128 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.150000 Total energy: -438.169434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.169434 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.705 local terms energy: -199.167969 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -429.792105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.792105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792105 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -140.259 Base-Backbone interact. energy: 3.733 local terms energy: -206.608585 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -271.069478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069478 (E_RNA) where: Base-Base interactions energy: -94.299 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.652 local terms energy: -176.117778 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -248.856045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.856045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.856045 (E_RNA) where: Base-Base interactions energy: -79.143 where: short stacking energy: -59.973 Base-Backbone interact. energy: -1.315 local terms energy: -168.398841 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -220.987677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.987677 (E_RNA) where: Base-Base interactions energy: -73.638 where: short stacking energy: -61.976 Base-Backbone interact. energy: -1.036 local terms energy: -148.437822 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: 15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -791.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.302611 (E_RNA) where: Base-Base interactions energy: -512.776 where: short stacking energy: -218.541 Base-Backbone interact. energy: -0.484 local terms energy: -278.042197 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -769.365974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.365974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.365974 (E_RNA) where: Base-Base interactions energy: -490.339 where: short stacking energy: -255.315 Base-Backbone interact. energy: -0.718 local terms energy: -278.309199 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.000000 Total energy: -640.267800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.267800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.267800 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -186.217 Base-Backbone interact. energy: 0.716 local terms energy: -239.497441 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -676.351926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.351926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.351926 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -218.191 Base-Backbone interact. energy: 1.182 local terms energy: -234.149850 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.100000 Total energy: -575.791146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791146 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -172.970 Base-Backbone interact. energy: 0.159 local terms energy: -208.675014 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -454.663455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.663455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.663455 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.156 local terms energy: -202.916801 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.200000 Total energy: -413.011583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.011583 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.871 local terms energy: -201.564028 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -258.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.198510 (E_RNA) where: Base-Base interactions energy: -89.865 where: short stacking energy: -77.994 Base-Backbone interact. energy: -1.326 local terms energy: -167.007682 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 3.334 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -254.019236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019236 (E_RNA) where: Base-Base interactions energy: -104.835 where: short stacking energy: -69.966 Base-Backbone interact. energy: 8.754 local terms energy: -157.938202 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.350000 Total energy: -224.944465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944465 (E_RNA) where: Base-Base interactions energy: -78.744 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.382 local terms energy: -146.083480 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: 7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -802.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.828413 (E_RNA) where: Base-Base interactions energy: -542.456 where: short stacking energy: -241.652 Base-Backbone interact. energy: -1.123 local terms energy: -259.249312 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 0.950000 Total energy: -749.192521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.192521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.192521 (E_RNA) where: Base-Base interactions energy: -471.671 where: short stacking energy: -233.232 Base-Backbone interact. energy: -0.368 local terms energy: -277.153292 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -663.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.514869 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -206.880 Base-Backbone interact. energy: 0.141 local terms energy: -252.182459 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -650.614343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.614343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614343 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.849 local terms energy: -222.547595 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.100000 Total energy: -512.229729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229729 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -145.504 Base-Backbone interact. energy: 0.853 local terms energy: -208.732901 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.150000 Total energy: -446.689952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689952 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.306 local terms energy: -190.928263 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.200000 Total energy: -393.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625989 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -120.346 Base-Backbone interact. energy: 2.464 local terms energy: -183.948685 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.250000 Total energy: -257.780666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.780666 (E_RNA) where: Base-Base interactions energy: -101.485 where: short stacking energy: -100.551 Base-Backbone interact. energy: 0.865 local terms energy: -157.160731 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.300000 Total energy: -235.240192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.240192 (E_RNA) where: Base-Base interactions energy: -99.691 where: short stacking energy: -80.142 Base-Backbone interact. energy: 0.448 local terms energy: -135.997183 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -226.435552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.435552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.435552 (E_RNA) where: Base-Base interactions energy: -74.543 where: short stacking energy: -66.235 Base-Backbone interact. energy: -1.248 local terms energy: -150.644657 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -803.812246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.812246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.812246 (E_RNA) where: Base-Base interactions energy: -534.199 where: short stacking energy: -232.578 Base-Backbone interact. energy: -0.766 local terms energy: -268.846797 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -746.523538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.523538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.523538 (E_RNA) where: Base-Base interactions energy: -481.092 where: short stacking energy: -237.299 Base-Backbone interact. energy: -0.872 local terms energy: -264.558704 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.000000 Total energy: -714.474728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.474728 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -222.242 Base-Backbone interact. energy: -0.076 local terms energy: -257.610261 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -631.922143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.922143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.922143 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -193.414 Base-Backbone interact. energy: 2.011 local terms energy: -241.069402 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -465.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069219 (E_RNA) where: Base-Base interactions energy: -250.938 where: short stacking energy: -146.874 Base-Backbone interact. energy: -0.126 local terms energy: -214.801445 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.428315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.428315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.428315 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.439 local terms energy: -227.303350 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -410.369530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.369530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.369530 (E_RNA) where: Base-Base interactions energy: -220.133 where: short stacking energy: -128.221 Base-Backbone interact. energy: 1.751 local terms energy: -191.987488 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -262.265313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.265313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.265313 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -86.719 Base-Backbone interact. energy: 1.243 local terms energy: -167.202208 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -242.826526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.826526 (E_RNA) where: Base-Base interactions energy: -87.972 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.917 local terms energy: -154.884090 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -236.641250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.641250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.641250 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -60.173 Base-Backbone interact. energy: 1.110 local terms energy: -165.728570 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: 10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -820.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.306960 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -240.108 Base-Backbone interact. energy: -0.555 local terms energy: -278.900570 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 0.950000 Total energy: -766.415392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.415392 (E_RNA) where: Base-Base interactions energy: -500.160 where: short stacking energy: -244.537 Base-Backbone interact. energy: -0.334 local terms energy: -265.921712 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -674.508856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.508856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.508856 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -215.413 Base-Backbone interact. energy: 0.598 local terms energy: -235.207004 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -643.657542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.657542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.657542 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -201.223 Base-Backbone interact. energy: -0.075 local terms energy: -226.461303 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -470.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430121 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.770 local terms energy: -205.463711 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -483.363392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363392 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.533 local terms energy: -214.982100 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -361.995524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.995524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.995524 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.490 local terms energy: -170.826499 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.250000 Total energy: -261.474923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474923 (E_RNA) where: Base-Base interactions energy: -98.508 where: short stacking energy: -97.250 Base-Backbone interact. energy: 1.737 local terms energy: -164.703230 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -234.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.836127 (E_RNA) where: Base-Base interactions energy: -70.686 where: short stacking energy: -63.293 Base-Backbone interact. energy: 3.760 local terms energy: -167.910843 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: 7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -227.458988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458988 (E_RNA) where: Base-Base interactions energy: -69.610 where: short stacking energy: -70.010 Base-Backbone interact. energy: -1.439 local terms energy: -156.410429 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: 8.306 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -786.674788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.674788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.674788 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -267.257 Base-Backbone interact. energy: -0.764 local terms energy: -290.086347 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -771.791481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.791481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.791481 (E_RNA) where: Base-Base interactions energy: -520.744 where: short stacking energy: -219.529 Base-Backbone interact. energy: -1.016 local terms energy: -250.031408 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -730.671985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.671985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.671985 (E_RNA) where: Base-Base interactions energy: -476.153 where: short stacking energy: -238.326 Base-Backbone interact. energy: -2.601 local terms energy: -251.918385 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.050000 Total energy: -624.964062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.964062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.964062 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -209.152 Base-Backbone interact. energy: -0.571 local terms energy: -234.073451 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -535.155466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155466 (E_RNA) where: Base-Base interactions energy: -330.628 where: short stacking energy: -182.220 Base-Backbone interact. energy: -0.078 local terms energy: -204.466085 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -438.970391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.970391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.970391 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.558 local terms energy: -215.218579 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -362.906673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.906673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906673 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -98.806 Base-Backbone interact. energy: -1.749 local terms energy: -172.233025 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -296.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.413275 (E_RNA) where: Base-Base interactions energy: -112.624 where: short stacking energy: -100.123 Base-Backbone interact. energy: 0.703 local terms energy: -184.492961 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.300000 Total energy: -230.621353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.621353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.621353 (E_RNA) where: Base-Base interactions energy: -82.870 where: short stacking energy: -64.151 Base-Backbone interact. energy: -1.083 local terms energy: -146.667995 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -233.398910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.398910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.398910 (E_RNA) where: Base-Base interactions energy: -91.393 where: short stacking energy: -81.793 Base-Backbone interact. energy: 2.276 local terms energy: -144.465587 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -797.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.541100 (E_RNA) where: Base-Base interactions energy: -507.239 where: short stacking energy: -240.618 Base-Backbone interact. energy: -1.350 local terms energy: -288.951756 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -49.382 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -767.637720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.637720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.637720 (E_RNA) where: Base-Base interactions energy: -509.142 where: short stacking energy: -226.385 Base-Backbone interact. energy: -0.805 local terms energy: -257.690747 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -51.704 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -714.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.805068 (E_RNA) where: Base-Base interactions energy: -452.361 where: short stacking energy: -218.210 Base-Backbone interact. energy: -0.297 local terms energy: -262.147334 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -601.842402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842402 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -181.067 Base-Backbone interact. energy: -0.244 local terms energy: -239.247379 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -505.875488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.875488 (E_RNA) where: Base-Base interactions energy: -293.145 where: short stacking energy: -175.822 Base-Backbone interact. energy: 1.399 local terms energy: -214.129161 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.150000 Total energy: -464.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.035449 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -151.184 Base-Backbone interact. energy: 0.251 local terms energy: -213.884803 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -396.959800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959800 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -128.068 Base-Backbone interact. energy: -0.921 local terms energy: -203.549111 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -269.879783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879783 (E_RNA) where: Base-Base interactions energy: -89.913 where: short stacking energy: -87.132 Base-Backbone interact. energy: 3.111 local terms energy: -183.078027 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.300000 Total energy: -247.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794292 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -79.853 Base-Backbone interact. energy: 1.752 local terms energy: -166.679031 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -224.366146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.366146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.366146 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -66.440 Base-Backbone interact. energy: 5.939 local terms energy: -153.031973 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_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: 198 Temperature: 0.900000 Total energy: -790.605867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.605867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.605867 (E_RNA) where: Base-Base interactions energy: -517.232 where: short stacking energy: -252.971 Base-Backbone interact. energy: -1.537 local terms energy: -271.836667 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 0.950000 Total energy: -749.544345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.544345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.544345 (E_RNA) where: Base-Base interactions energy: -506.185 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.324 local terms energy: -243.034710 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.000000 Total energy: -747.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.243460 (E_RNA) where: Base-Base interactions energy: -500.698 where: short stacking energy: -222.896 Base-Backbone interact. energy: -1.622 local terms energy: -244.923229 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -614.638788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638788 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -194.166 Base-Backbone interact. energy: -0.281 local terms energy: -246.485494 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -503.458950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458950 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -140.831 Base-Backbone interact. energy: -2.527 local terms energy: -211.266647 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -450.080754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080754 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -141.830 Base-Backbone interact. energy: 1.478 local terms energy: -206.732906 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -344.990187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.990187 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.552 local terms energy: -166.984388 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.250000 Total energy: -277.589059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.589059 (E_RNA) where: Base-Base interactions energy: -108.513 where: short stacking energy: -106.765 Base-Backbone interact. energy: 0.296 local terms energy: -169.372364 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.300000 Total energy: -253.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.591519 (E_RNA) where: Base-Base interactions energy: -81.958 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.962 local terms energy: -170.672238 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -226.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.640869 (E_RNA) where: Base-Base interactions energy: -61.180 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.691 local terms energy: -164.769293 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_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: 199 Temperature: 0.900000 Total energy: -801.362460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.362460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.362460 (E_RNA) where: Base-Base interactions energy: -527.327 where: short stacking energy: -257.694 Base-Backbone interact. energy: 1.909 local terms energy: -275.945276 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -753.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.105084 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -222.235 Base-Backbone interact. energy: -0.192 local terms energy: -278.196799 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -735.787004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.787004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.787004 (E_RNA) where: Base-Base interactions energy: -494.196 where: short stacking energy: -203.981 Base-Backbone interact. energy: -0.434 local terms energy: -241.156768 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.050000 Total energy: -640.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.604996 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -196.095 Base-Backbone interact. energy: -1.496 local terms energy: -252.453486 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.100000 Total energy: -479.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598314 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.767 local terms energy: -207.086720 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -445.620733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.620733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.620733 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.579 local terms energy: -198.731273 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.200000 Total energy: -344.736014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.736014 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.792 local terms energy: -190.542871 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.250000 Total energy: -260.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.021664 (E_RNA) where: Base-Base interactions energy: -100.862 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.492 local terms energy: -158.667667 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.300000 Total energy: -254.345862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.345862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.345862 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -91.343 Base-Backbone interact. energy: 0.499 local terms energy: -151.902938 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -0.589 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -240.914530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.914530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.914530 (E_RNA) where: Base-Base interactions energy: -77.102 where: short stacking energy: -77.302 Base-Backbone interact. energy: 0.283 local terms energy: -166.220544 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -807.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.667206 (E_RNA) where: Base-Base interactions energy: -532.363 where: short stacking energy: -254.034 Base-Backbone interact. energy: -1.182 local terms energy: -274.122180 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -757.790374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.790374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.790374 (E_RNA) where: Base-Base interactions energy: -484.872 where: short stacking energy: -237.086 Base-Backbone interact. energy: -1.186 local terms energy: -271.731965 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.000000 Total energy: -661.932724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.932724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.932724 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -210.173 Base-Backbone interact. energy: -0.728 local terms energy: -243.967606 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.050000 Total energy: -724.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.902188 (E_RNA) where: Base-Base interactions energy: -476.249 where: short stacking energy: -208.085 Base-Backbone interact. energy: -3.031 local terms energy: -245.621965 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.100000 Total energy: -509.327088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327088 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.894 local terms energy: -218.771758 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.150000 Total energy: -425.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.685810 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.449 local terms energy: -197.829980 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.200000 Total energy: -337.884022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.884022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.884022 (E_RNA) where: Base-Base interactions energy: -164.869 where: short stacking energy: -111.269 Base-Backbone interact. energy: 0.108 local terms energy: -173.123156 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -257.732872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.732872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732872 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -93.493 Base-Backbone interact. energy: 3.722 local terms energy: -162.324099 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -246.600349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.600349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600349 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -62.346 Base-Backbone interact. energy: -2.317 local terms energy: -177.458774 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: 5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -231.640295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.640295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.640295 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.068 local terms energy: -146.935454 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 7.662 Dist. restrs. and SS energy: 0.000 (S_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: 201 Temperature: 0.900000 Total energy: -803.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.970364 (E_RNA) where: Base-Base interactions energy: -514.435 where: short stacking energy: -257.289 Base-Backbone interact. energy: -0.267 local terms energy: -290.192276 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -767.746164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.746164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.746164 (E_RNA) where: Base-Base interactions energy: -499.242 where: short stacking energy: -226.698 Base-Backbone interact. energy: -0.504 local terms energy: -268.000277 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.000000 Total energy: -695.972043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.972043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.972043 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -224.737 Base-Backbone interact. energy: -0.163 local terms energy: -255.533191 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -721.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.216903 (E_RNA) where: Base-Base interactions energy: -486.674 where: short stacking energy: -204.143 Base-Backbone interact. energy: -0.779 local terms energy: -233.764636 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.100000 Total energy: -531.511508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511508 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.703 local terms energy: -223.885445 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -22.974 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -438.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.941268 (E_RNA) where: Base-Base interactions energy: -242.621 where: short stacking energy: -141.219 Base-Backbone interact. energy: 1.296 local terms energy: -200.486525 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -352.889573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.889573 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -119.997 Base-Backbone interact. energy: 1.056 local terms energy: -190.316915 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -263.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116561 (E_RNA) where: Base-Base interactions energy: -101.335 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.995 local terms energy: -160.786524 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.300000 Total energy: -250.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.321147 (E_RNA) where: Base-Base interactions energy: -93.206 where: short stacking energy: -78.813 Base-Backbone interact. energy: 0.559 local terms energy: -157.674279 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: 5.602 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.350000 Total energy: -227.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624163 (E_RNA) where: Base-Base interactions energy: -85.689 where: short stacking energy: -67.194 Base-Backbone interact. energy: 3.086 local terms energy: -145.020842 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: 5.384 Dist. restrs. and SS energy: 0.000 (S_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: 202 Temperature: 0.900000 Total energy: -811.563455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.563455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.563455 (E_RNA) where: Base-Base interactions energy: -534.340 where: short stacking energy: -252.898 Base-Backbone interact. energy: -0.370 local terms energy: -277.763507 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -768.241935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.241935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241935 (E_RNA) where: Base-Base interactions energy: -505.290 where: short stacking energy: -232.741 Base-Backbone interact. energy: -1.368 local terms energy: -261.584387 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -739.458457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.458457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.458457 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -228.658 Base-Backbone interact. energy: -0.431 local terms energy: -259.084507 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -651.070077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.070077 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -209.688 Base-Backbone interact. energy: -0.385 local terms energy: -246.253039 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -522.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.491681 (E_RNA) where: Base-Base interactions energy: -302.595 where: short stacking energy: -173.278 Base-Backbone interact. energy: -1.848 local terms energy: -218.257729 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -424.909710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909710 (E_RNA) where: Base-Base interactions energy: -223.714 where: short stacking energy: -117.371 Base-Backbone interact. energy: 0.007 local terms energy: -201.201960 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -338.163790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.163790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.163790 (E_RNA) where: Base-Base interactions energy: -175.128 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.598 local terms energy: -162.437554 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -271.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078565 (E_RNA) where: Base-Base interactions energy: -106.150 where: short stacking energy: -85.835 Base-Backbone interact. energy: 0.249 local terms energy: -165.980221 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -242.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.123283 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -61.313 Base-Backbone interact. energy: 3.343 local terms energy: -178.928293 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -219.062371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.062371 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -54.046 Base-Backbone interact. energy: -0.016 local terms energy: -145.656071 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: 17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -803.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.676846 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -260.137 Base-Backbone interact. energy: -0.230 local terms energy: -287.892246 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -748.656077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.656077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.656077 (E_RNA) where: Base-Base interactions energy: -467.940 where: short stacking energy: -210.790 Base-Backbone interact. energy: -0.865 local terms energy: -279.851675 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.000000 Total energy: -751.979823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.979823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.979823 (E_RNA) where: Base-Base interactions energy: -478.331 where: short stacking energy: -227.278 Base-Backbone interact. energy: 0.114 local terms energy: -273.763221 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.050000 Total energy: -663.771930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.771930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.771930 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -219.555 Base-Backbone interact. energy: -0.346 local terms energy: -249.853110 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -625.892228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.892228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.892228 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -201.990 Base-Backbone interact. energy: 1.704 local terms energy: -216.957976 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.150000 Total energy: -428.021966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.021966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.021966 (E_RNA) where: Base-Base interactions energy: -240.335 where: short stacking energy: -128.493 Base-Backbone interact. energy: 1.563 local terms energy: -189.250278 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.200000 Total energy: -355.218332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218332 (E_RNA) where: Base-Base interactions energy: -173.350 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.588 local terms energy: -181.280991 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.250000 Total energy: -265.544577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544577 (E_RNA) where: Base-Base interactions energy: -111.420 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.639 local terms energy: -153.518605 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -256.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.448498 (E_RNA) where: Base-Base interactions energy: -98.931 where: short stacking energy: -81.404 Base-Backbone interact. energy: 1.815 local terms energy: -159.332369 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -216.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761665 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -68.876 Base-Backbone interact. energy: 6.113 local terms energy: -144.898289 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: 7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -827.725668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.725668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.725668 (E_RNA) where: Base-Base interactions energy: -525.313 where: short stacking energy: -280.509 Base-Backbone interact. energy: -0.023 local terms energy: -302.389843 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -67.341 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -741.166547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.166547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.166547 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.776 local terms energy: -262.715830 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -736.673852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.673852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.673852 (E_RNA) where: Base-Base interactions energy: -488.808 where: short stacking energy: -234.566 Base-Backbone interact. energy: -0.022 local terms energy: -249.209384 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -634.664105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.664105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.664105 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -182.586 Base-Backbone interact. energy: 0.527 local terms energy: -248.172146 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.100000 Total energy: -609.040245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040245 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -182.330 Base-Backbone interact. energy: -0.463 local terms energy: -216.499627 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -422.530955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.530955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.530955 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.700 local terms energy: -193.988287 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.200000 Total energy: -342.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.572748 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.528 local terms energy: -188.314809 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -267.524937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.524937 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.605 local terms energy: -180.700847 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: 5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -215.708773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.708773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.708773 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.705 local terms energy: -149.687174 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -229.489772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.489772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.489772 (E_RNA) where: Base-Base interactions energy: -63.207 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.600 local terms energy: -165.682084 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -815.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.030149 (E_RNA) where: Base-Base interactions energy: -519.432 where: short stacking energy: -260.025 Base-Backbone interact. energy: -0.442 local terms energy: -295.155683 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 0.950000 Total energy: -769.174957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.174957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.174957 (E_RNA) where: Base-Base interactions energy: -496.248 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.277 local terms energy: -271.649931 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.000000 Total energy: -730.514028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.514028 (E_RNA) where: Base-Base interactions energy: -475.667 where: short stacking energy: -210.174 Base-Backbone interact. energy: 1.171 local terms energy: -256.592958 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -623.100807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100807 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -200.014 Base-Backbone interact. energy: 0.575 local terms energy: -239.936278 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.100000 Total energy: -619.380652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.380652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.380652 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -166.261 Base-Backbone interact. energy: 0.357 local terms energy: -218.356208 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -432.769650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.769650 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.789 local terms energy: -211.890421 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -362.333552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.333552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.333552 (E_RNA) where: Base-Base interactions energy: -182.089 where: short stacking energy: -121.865 Base-Backbone interact. energy: 0.432 local terms energy: -180.677258 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.250000 Total energy: -249.271581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.271581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.271581 (E_RNA) where: Base-Base interactions energy: -85.755 where: short stacking energy: -71.698 Base-Backbone interact. energy: 5.113 local terms energy: -168.630076 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: 8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -242.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658922 (E_RNA) where: Base-Base interactions energy: -95.715 where: short stacking energy: -81.485 Base-Backbone interact. energy: 0.404 local terms energy: -147.348027 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: 6.020 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.350000 Total energy: -214.992698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.992698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.992698 (E_RNA) where: Base-Base interactions energy: -82.526 where: short stacking energy: -71.021 Base-Backbone interact. energy: 1.135 local terms energy: -133.602131 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: 5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -793.715254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.715254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.715254 (E_RNA) where: Base-Base interactions energy: -510.495 where: short stacking energy: -238.670 Base-Backbone interact. energy: -1.556 local terms energy: -281.665104 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 0.950000 Total energy: -761.876727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.876727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.876727 (E_RNA) where: Base-Base interactions energy: -481.530 where: short stacking energy: -232.118 Base-Backbone interact. energy: -1.448 local terms energy: -278.898400 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.000000 Total energy: -721.716117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.716117 (E_RNA) where: Base-Base interactions energy: -462.835 where: short stacking energy: -206.099 Base-Backbone interact. energy: 0.152 local terms energy: -259.032976 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.050000 Total energy: -662.012361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.012361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.012361 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -222.294 Base-Backbone interact. energy: -1.977 local terms energy: -254.165095 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -668.919699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.919699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.919699 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.745 local terms energy: -240.955285 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.150000 Total energy: -472.485755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.485755 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -121.898 Base-Backbone interact. energy: -1.324 local terms energy: -204.304486 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -362.790281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.790281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790281 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -117.213 Base-Backbone interact. energy: 1.721 local terms energy: -187.099294 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -59.713 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -261.714841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.714841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.714841 (E_RNA) where: Base-Base interactions energy: -87.513 where: short stacking energy: -82.394 Base-Backbone interact. energy: -1.343 local terms energy: -172.858585 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.300000 Total energy: -231.714378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.714378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.714378 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -59.599 Base-Backbone interact. energy: 2.504 local terms energy: -165.764743 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: 6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -216.834917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834917 (E_RNA) where: Base-Base interactions energy: -70.115 where: short stacking energy: -64.671 Base-Backbone interact. energy: 1.550 local terms energy: -148.269621 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: 9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -793.840270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.840270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.840270 (E_RNA) where: Base-Base interactions energy: -522.080 where: short stacking energy: -241.917 Base-Backbone interact. energy: -2.345 local terms energy: -269.414822 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -791.533981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.533981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.533981 (E_RNA) where: Base-Base interactions energy: -509.412 where: short stacking energy: -269.235 Base-Backbone interact. energy: -0.309 local terms energy: -281.812979 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.000000 Total energy: -709.371942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.371942 (E_RNA) where: Base-Base interactions energy: -469.472 where: short stacking energy: -216.800 Base-Backbone interact. energy: -0.310 local terms energy: -239.589754 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.050000 Total energy: -668.860614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.860614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.860614 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -209.623 Base-Backbone interact. energy: 0.263 local terms energy: -240.120710 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.100000 Total energy: -582.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836958 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.065 local terms energy: -235.068092 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -450.911789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.911789 (E_RNA) where: Base-Base interactions energy: -258.218 where: short stacking energy: -141.378 Base-Backbone interact. energy: -1.622 local terms energy: -191.151184 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -358.471315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.471315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.471315 (E_RNA) where: Base-Base interactions energy: -174.660 where: short stacking energy: -99.294 Base-Backbone interact. energy: 1.148 local terms energy: -184.959578 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.250000 Total energy: -282.050410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050410 (E_RNA) where: Base-Base interactions energy: -121.177 where: short stacking energy: -98.103 Base-Backbone interact. energy: 0.366 local terms energy: -162.207336 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -252.007451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.007451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.007451 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.605 local terms energy: -156.615735 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -223.606621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.606621 (E_RNA) where: Base-Base interactions energy: -72.834 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.735 local terms energy: -150.037213 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: 10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -793.422931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.422931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.422931 (E_RNA) where: Base-Base interactions energy: -508.669 where: short stacking energy: -245.306 Base-Backbone interact. energy: -3.051 local terms energy: -281.703491 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 0.950000 Total energy: -739.959047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.959047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.959047 (E_RNA) where: Base-Base interactions energy: -483.701 where: short stacking energy: -239.081 Base-Backbone interact. energy: 0.403 local terms energy: -256.661658 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.000000 Total energy: -713.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.869179 (E_RNA) where: Base-Base interactions energy: -466.721 where: short stacking energy: -238.151 Base-Backbone interact. energy: -0.365 local terms energy: -246.783614 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.050000 Total energy: -698.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.656261 (E_RNA) where: Base-Base interactions energy: -456.437 where: short stacking energy: -218.610 Base-Backbone interact. energy: 1.470 local terms energy: -243.689105 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.100000 Total energy: -605.876408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876408 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -176.317 Base-Backbone interact. energy: -1.380 local terms energy: -239.490814 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -443.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585260 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -165.452 Base-Backbone interact. energy: 0.442 local terms energy: -195.237872 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -342.847843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.847843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.847843 (E_RNA) where: Base-Base interactions energy: -171.626 where: short stacking energy: -117.788 Base-Backbone interact. energy: 3.506 local terms energy: -174.727475 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -263.582553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582553 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -85.165 Base-Backbone interact. energy: 1.137 local terms energy: -128.751859 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.300000 Total energy: -244.124180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.124180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.124180 (E_RNA) where: Base-Base interactions energy: -78.056 where: short stacking energy: -75.143 Base-Backbone interact. energy: -1.801 local terms energy: -165.229300 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -205.740627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740627 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -64.709 Base-Backbone interact. energy: 1.166 local terms energy: -137.792311 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: 8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -779.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.481995 (E_RNA) where: Base-Base interactions energy: -503.217 where: short stacking energy: -233.602 Base-Backbone interact. energy: -1.217 local terms energy: -275.048634 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -760.262697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.262697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.262697 (E_RNA) where: Base-Base interactions energy: -480.010 where: short stacking energy: -239.989 Base-Backbone interact. energy: -0.643 local terms energy: -279.609499 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.000000 Total energy: -677.999924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.999924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.999924 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -212.081 Base-Backbone interact. energy: 0.477 local terms energy: -250.598441 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -686.899203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.899203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.899203 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -201.585 Base-Backbone interact. energy: 0.248 local terms energy: -240.139930 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -613.602175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602175 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -178.859 Base-Backbone interact. energy: 0.060 local terms energy: -244.955741 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.150000 Total energy: -471.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071941 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.446 local terms energy: -199.307626 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -347.752666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.752666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.752666 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -106.819 Base-Backbone interact. energy: 3.260 local terms energy: -164.308016 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -270.684627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684627 (E_RNA) where: Base-Base interactions energy: -94.246 where: short stacking energy: -90.088 Base-Backbone interact. energy: -1.309 local terms energy: -175.748029 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -240.235527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.235527 (E_RNA) where: Base-Base interactions energy: -74.953 where: short stacking energy: -60.485 Base-Backbone interact. energy: 0.075 local terms energy: -165.735641 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -249.884309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.884309 (E_RNA) where: Base-Base interactions energy: -92.373 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.061 local terms energy: -157.450172 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -798.524176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.524176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.524176 (E_RNA) where: Base-Base interactions energy: -519.770 where: short stacking energy: -248.213 Base-Backbone interact. energy: -0.148 local terms energy: -278.606311 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -761.233329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.233329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.233329 (E_RNA) where: Base-Base interactions energy: -483.609 where: short stacking energy: -246.154 Base-Backbone interact. energy: 0.482 local terms energy: -278.106291 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.000000 Total energy: -697.296112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.296112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.296112 (E_RNA) where: Base-Base interactions energy: -468.008 where: short stacking energy: -207.513 Base-Backbone interact. energy: -0.136 local terms energy: -229.691921 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -649.451343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.451343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.451343 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -203.245 Base-Backbone interact. energy: -0.148 local terms energy: -224.160793 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.100000 Total energy: -605.471387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471387 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -164.241 Base-Backbone interact. energy: -1.496 local terms energy: -231.088894 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -506.106141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106141 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.739 local terms energy: -212.617124 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -407.207855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207855 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -117.598 Base-Backbone interact. energy: -1.572 local terms energy: -185.479626 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -271.892479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.892479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.892479 (E_RNA) where: Base-Base interactions energy: -102.050 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.401 local terms energy: -169.441004 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.300000 Total energy: -239.743509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.743509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.743509 (E_RNA) where: Base-Base interactions energy: -95.912 where: short stacking energy: -78.507 Base-Backbone interact. energy: 1.088 local terms energy: -148.080774 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: 13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -227.157668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.157668 (E_RNA) where: Base-Base interactions energy: -76.938 where: short stacking energy: -74.021 Base-Backbone interact. energy: -1.257 local terms energy: -148.962524 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -775.607226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.607226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.607226 (E_RNA) where: Base-Base interactions energy: -517.055 where: short stacking energy: -249.724 Base-Backbone interact. energy: -0.721 local terms energy: -258.091619 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -758.266760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.266760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.266760 (E_RNA) where: Base-Base interactions energy: -484.623 where: short stacking energy: -234.073 Base-Backbone interact. energy: -0.790 local terms energy: -272.853170 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.000000 Total energy: -715.893231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.893231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.893231 (E_RNA) where: Base-Base interactions energy: -448.851 where: short stacking energy: -211.514 Base-Backbone interact. energy: -0.465 local terms energy: -267.200137 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -651.907497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.907497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.907497 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -198.230 Base-Backbone interact. energy: -0.430 local terms energy: -225.243408 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.100000 Total energy: -638.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.357312 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -204.542 Base-Backbone interact. energy: 0.125 local terms energy: -236.009685 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -435.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.721547 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.374 local terms energy: -204.243588 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -393.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.263886 (E_RNA) where: Base-Base interactions energy: -208.225 where: short stacking energy: -126.234 Base-Backbone interact. energy: -2.552 local terms energy: -182.487535 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -264.760634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.760634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.760634 (E_RNA) where: Base-Base interactions energy: -94.575 where: short stacking energy: -89.478 Base-Backbone interact. energy: -1.950 local terms energy: -168.429449 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -232.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.585874 (E_RNA) where: Base-Base interactions energy: -83.034 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.503 local terms energy: -149.614004 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -219.924962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.924962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.924962 (E_RNA) where: Base-Base interactions energy: -85.442 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.285 local terms energy: -134.708669 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: 8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -775.625837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.625837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.625837 (E_RNA) where: Base-Base interactions energy: -503.363 where: short stacking energy: -235.604 Base-Backbone interact. energy: -0.228 local terms energy: -273.486609 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -739.340291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.340291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.340291 (E_RNA) where: Base-Base interactions energy: -478.472 where: short stacking energy: -227.190 Base-Backbone interact. energy: 0.164 local terms energy: -261.032382 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 1.000000 Total energy: -683.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.562753 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -212.785 Base-Backbone interact. energy: -0.317 local terms energy: -259.050233 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -678.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.249434 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -196.028 Base-Backbone interact. energy: 0.751 local terms energy: -247.329140 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -40.704 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -595.203175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203175 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.971 local terms energy: -218.697085 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -470.252488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252488 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.250 local terms energy: -209.315875 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 1.200000 Total energy: -385.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090556 (E_RNA) where: Base-Base interactions energy: -193.113 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.526 local terms energy: -191.451917 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -23.494 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -253.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.387251 (E_RNA) where: Base-Base interactions energy: -99.948 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.041 local terms energy: -154.859228 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: 6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -246.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.076185 (E_RNA) where: Base-Base interactions energy: -84.525 where: short stacking energy: -67.618 Base-Backbone interact. energy: -1.543 local terms energy: -160.008340 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -216.824076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.824076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824076 (E_RNA) where: Base-Base interactions energy: -79.053 where: short stacking energy: -69.774 Base-Backbone interact. energy: 0.060 local terms energy: -137.831169 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: 9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -797.267281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.267281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.267281 (E_RNA) where: Base-Base interactions energy: -529.302 where: short stacking energy: -237.783 Base-Backbone interact. energy: -0.211 local terms energy: -267.754737 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 0.950000 Total energy: -742.539727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.539727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.539727 (E_RNA) where: Base-Base interactions energy: -470.720 where: short stacking energy: -212.972 Base-Backbone interact. energy: -1.658 local terms energy: -270.161914 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -691.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.736462 (E_RNA) where: Base-Base interactions energy: -450.028 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.177 local terms energy: -241.734907 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -654.614311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.614311 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -192.310 Base-Backbone interact. energy: -1.095 local terms energy: -229.337166 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -600.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786135 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -181.850 Base-Backbone interact. energy: 0.249 local terms energy: -238.174122 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.150000 Total energy: -472.071672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.071672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071672 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.355 local terms energy: -207.208252 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -358.411650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.411650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.411650 (E_RNA) where: Base-Base interactions energy: -178.241 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.442 local terms energy: -179.728866 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.250000 Total energy: -266.987018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.987018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.987018 (E_RNA) where: Base-Base interactions energy: -87.545 where: short stacking energy: -79.910 Base-Backbone interact. energy: 0.455 local terms energy: -179.896881 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.300000 Total energy: -248.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.241510 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -89.919 Base-Backbone interact. energy: -1.449 local terms energy: -148.096246 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 1.658 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -220.398745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.398745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.398745 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.049 local terms energy: -152.390080 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -790.745168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.745168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.745168 (E_RNA) where: Base-Base interactions energy: -524.713 where: short stacking energy: -225.795 Base-Backbone interact. energy: -1.371 local terms energy: -264.661962 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 0.950000 Total energy: -752.971486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.971486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.971486 (E_RNA) where: Base-Base interactions energy: -471.962 where: short stacking energy: -246.412 Base-Backbone interact. energy: -0.832 local terms energy: -280.177271 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -667.952824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.952824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.952824 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -218.121 Base-Backbone interact. energy: -0.784 local terms energy: -241.243135 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.050000 Total energy: -662.826291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826291 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -200.149 Base-Backbone interact. energy: -0.755 local terms energy: -227.214435 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.100000 Total energy: -626.170853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.170853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.170853 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -193.127 Base-Backbone interact. energy: 0.224 local terms energy: -238.113515 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.150000 Total energy: -494.194821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.194821 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -146.969 Base-Backbone interact. energy: 3.364 local terms energy: -215.689753 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -386.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465263 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -87.921 Base-Backbone interact. energy: 0.139 local terms energy: -181.067717 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -257.398272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.398272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.398272 (E_RNA) where: Base-Base interactions energy: -106.446 where: short stacking energy: -102.082 Base-Backbone interact. energy: 1.314 local terms energy: -152.266757 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -261.459485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.459485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.459485 (E_RNA) where: Base-Base interactions energy: -102.183 where: short stacking energy: -68.704 Base-Backbone interact. energy: 0.220 local terms energy: -159.497013 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -236.915820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.915820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.915820 (E_RNA) where: Base-Base interactions energy: -100.734 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.797 local terms energy: -135.384362 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: 10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -775.355244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.355244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.355244 (E_RNA) where: Base-Base interactions energy: -520.499 where: short stacking energy: -225.880 Base-Backbone interact. energy: -1.007 local terms energy: -253.849746 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -748.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.739087 (E_RNA) where: Base-Base interactions energy: -487.216 where: short stacking energy: -247.060 Base-Backbone interact. energy: -1.058 local terms energy: -260.465062 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -662.120471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.120471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.120471 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -192.078 Base-Backbone interact. energy: 1.073 local terms energy: -236.445999 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -632.682334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.682334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.682334 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.254 local terms energy: -231.904684 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -640.303813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.303813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.303813 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -205.824 Base-Backbone interact. energy: -0.075 local terms energy: -242.661192 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -55.530 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -455.806449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.806449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.806449 (E_RNA) where: Base-Base interactions energy: -254.646 where: short stacking energy: -153.063 Base-Backbone interact. energy: 1.285 local terms energy: -202.445151 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -388.467039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.467039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467039 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.987 local terms energy: -177.061724 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 1.250000 Total energy: -246.496658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.496658 (E_RNA) where: Base-Base interactions energy: -75.090 where: short stacking energy: -74.439 Base-Backbone interact. energy: 1.339 local terms energy: -172.745204 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -233.451216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.451216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.451216 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -68.812 Base-Backbone interact. energy: 1.411 local terms energy: -158.270264 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 1.350000 Total energy: -223.876587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.876587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.876587 (E_RNA) where: Base-Base interactions energy: -93.427 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.023 local terms energy: -131.777069 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: 4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -811.819501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.819501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.819501 (E_RNA) where: Base-Base interactions energy: -554.385 where: short stacking energy: -230.879 Base-Backbone interact. energy: -0.474 local terms energy: -256.960807 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -757.552366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.552366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.552366 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.270 local terms energy: -278.161297 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -669.530338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.530338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.530338 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -202.703 Base-Backbone interact. energy: -1.826 local terms energy: -238.695917 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.050000 Total energy: -645.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.370567 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -211.756 Base-Backbone interact. energy: -0.291 local terms energy: -244.057582 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.100000 Total energy: -622.726501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.726501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.726501 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -184.679 Base-Backbone interact. energy: -1.696 local terms energy: -226.173400 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -425.857222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857222 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.844 local terms energy: -199.168671 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -365.278888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.278888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.278888 (E_RNA) where: Base-Base interactions energy: -171.812 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.593 local terms energy: -192.873416 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.250000 Total energy: -266.982727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.982727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.982727 (E_RNA) where: Base-Base interactions energy: -91.130 where: short stacking energy: -86.515 Base-Backbone interact. energy: 2.034 local terms energy: -177.886800 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.300000 Total energy: -230.925507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.925507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925507 (E_RNA) where: Base-Base interactions energy: -76.784 where: short stacking energy: -67.863 Base-Backbone interact. energy: 1.829 local terms energy: -156.073077 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -236.094325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.094325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.094325 (E_RNA) where: Base-Base interactions energy: -76.229 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.598 local terms energy: -159.310487 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -824.738992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.738992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.738992 (E_RNA) where: Base-Base interactions energy: -545.466 where: short stacking energy: -240.235 Base-Backbone interact. energy: -1.453 local terms energy: -277.820865 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 0.950000 Total energy: -741.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.696263 (E_RNA) where: Base-Base interactions energy: -469.198 where: short stacking energy: -231.195 Base-Backbone interact. energy: -0.200 local terms energy: -272.298518 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.000000 Total energy: -703.905984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.905984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.905984 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.676 local terms energy: -257.359617 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -635.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.262401 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.860 local terms energy: -233.391362 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -604.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337064 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -191.817 Base-Backbone interact. energy: -0.902 local terms energy: -227.170089 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.150000 Total energy: -420.655324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.655324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.655324 (E_RNA) where: Base-Base interactions energy: -216.878 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.330 local terms energy: -203.702056 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -348.164889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.164889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164889 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.888 local terms energy: -186.583000 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -249.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226626 (E_RNA) where: Base-Base interactions energy: -110.181 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.210 local terms energy: -138.835859 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: 7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -239.633368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.633368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.633368 (E_RNA) where: Base-Base interactions energy: -87.594 where: short stacking energy: -72.247 Base-Backbone interact. energy: 0.323 local terms energy: -153.958386 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: 11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -218.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.120243 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -59.849 Base-Backbone interact. energy: -0.642 local terms energy: -147.139735 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: 9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -826.828634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.828634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.828634 (E_RNA) where: Base-Base interactions energy: -544.834 where: short stacking energy: -227.774 Base-Backbone interact. energy: -1.731 local terms energy: -280.263142 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -58.781 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -758.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.734028 (E_RNA) where: Base-Base interactions energy: -490.505 where: short stacking energy: -237.982 Base-Backbone interact. energy: -0.363 local terms energy: -267.866467 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.000000 Total energy: -690.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.607142 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.696 local terms energy: -252.368406 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.050000 Total energy: -616.531574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.531574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531574 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -201.200 Base-Backbone interact. energy: -1.105 local terms energy: -212.535332 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -40.704 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -601.654490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654490 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -179.610 Base-Backbone interact. energy: -0.563 local terms energy: -236.769836 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -443.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.679303 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -142.433 Base-Backbone interact. energy: 0.751 local terms energy: -203.799880 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.200000 Total energy: -346.797563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.797563 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -102.313 Base-Backbone interact. energy: -1.543 local terms energy: -162.572363 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -272.129954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.129954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.129954 (E_RNA) where: Base-Base interactions energy: -108.628 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.109 local terms energy: -163.393072 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.300000 Total energy: -262.311032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.311032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311032 (E_RNA) where: Base-Base interactions energy: -99.708 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.340 local terms energy: -162.263040 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -219.521609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.521609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.521609 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -75.444 Base-Backbone interact. energy: 0.552 local terms energy: -139.837807 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -777.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.895185 (E_RNA) where: Base-Base interactions energy: -490.736 where: short stacking energy: -229.333 Base-Backbone interact. energy: -0.594 local terms energy: -286.564623 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -759.058269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.058269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.058269 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -236.057 Base-Backbone interact. energy: -0.446 local terms energy: -277.641609 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -690.124887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.124887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.124887 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -242.835 Base-Backbone interact. energy: -0.511 local terms energy: -253.228472 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 1.050000 Total energy: -648.107796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.107796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.107796 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -191.460 Base-Backbone interact. energy: -0.462 local terms energy: -247.291647 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -614.111018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111018 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -192.075 Base-Backbone interact. energy: -0.459 local terms energy: -219.922651 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -464.762720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762720 (E_RNA) where: Base-Base interactions energy: -262.781 where: short stacking energy: -154.619 Base-Backbone interact. energy: 0.534 local terms energy: -202.802052 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -346.102729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.102729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102729 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -114.292 Base-Backbone interact. energy: -1.000 local terms energy: -165.788146 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 1.250000 Total energy: -250.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.866040 (E_RNA) where: Base-Base interactions energy: -88.365 where: short stacking energy: -74.678 Base-Backbone interact. energy: -1.160 local terms energy: -161.509242 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -240.003239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003239 (E_RNA) where: Base-Base interactions energy: -96.663 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.863 local terms energy: -142.713140 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -229.185029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.185029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.185029 (E_RNA) where: Base-Base interactions energy: -85.573 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.322 local terms energy: -143.289748 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_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: 220 Temperature: 0.900000 Total energy: -786.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.563717 (E_RNA) where: Base-Base interactions energy: -500.320 where: short stacking energy: -253.313 Base-Backbone interact. energy: -0.525 local terms energy: -285.718547 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -68.839 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -757.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.369461 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -216.835 Base-Backbone interact. energy: -0.384 local terms energy: -266.145617 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -670.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.984367 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -187.928 Base-Backbone interact. energy: -0.112 local terms energy: -252.741535 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -45.905 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -643.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480850 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.640 local terms energy: -241.426120 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -592.584884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584884 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -164.421 Base-Backbone interact. energy: 2.570 local terms energy: -216.570919 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.150000 Total energy: -438.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.956288 (E_RNA) where: Base-Base interactions energy: -231.362 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.925 local terms energy: -206.670119 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -23.486 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -290.086358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.086358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.086358 (E_RNA) where: Base-Base interactions energy: -106.146 where: short stacking energy: -84.395 Base-Backbone interact. energy: 2.890 local terms energy: -187.107261 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -346.846802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.846802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.846802 (E_RNA) where: Base-Base interactions energy: -156.908 where: short stacking energy: -109.941 Base-Backbone interact. energy: 1.158 local terms energy: -192.117309 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -256.286828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.286828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.286828 (E_RNA) where: Base-Base interactions energy: -83.201 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.365 local terms energy: -172.720369 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -210.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.969088 (E_RNA) where: Base-Base interactions energy: -69.145 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.458 local terms energy: -142.607159 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -772.917673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.917673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.917673 (E_RNA) where: Base-Base interactions energy: -496.949 where: short stacking energy: -249.302 Base-Backbone interact. energy: -1.194 local terms energy: -276.443900 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -739.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.098017 (E_RNA) where: Base-Base interactions energy: -476.406 where: short stacking energy: -229.340 Base-Backbone interact. energy: -0.696 local terms energy: -262.086666 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -690.224390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.224390 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -222.757 Base-Backbone interact. energy: -0.126 local terms energy: -260.495397 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 1.050000 Total energy: -674.584563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.584563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.584563 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.866 local terms energy: -256.631361 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -616.958865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.958865 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -191.344 Base-Backbone interact. energy: 1.580 local terms energy: -231.294894 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -471.809006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.809006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.809006 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.349 local terms energy: -209.748581 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -269.960140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.960140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.960140 (E_RNA) where: Base-Base interactions energy: -122.256 where: short stacking energy: -91.317 Base-Backbone interact. energy: -2.123 local terms energy: -145.581008 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -356.825417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825417 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -111.836 Base-Backbone interact. energy: 1.933 local terms energy: -188.176517 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -242.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.777095 (E_RNA) where: Base-Base interactions energy: -82.563 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.347 local terms energy: -159.867269 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -230.483029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483029 (E_RNA) where: Base-Base interactions energy: -69.942 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.053 local terms energy: -160.487555 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: 6.935 Dist. restrs. and SS energy: 0.000 (S_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: 222 Temperature: 0.900000 Total energy: -755.550338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.550338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.550338 (E_RNA) where: Base-Base interactions energy: -472.955 where: short stacking energy: -244.325 Base-Backbone interact. energy: -0.115 local terms energy: -282.480635 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 0.950000 Total energy: -767.016104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.016104 (E_RNA) where: Base-Base interactions energy: -497.807 where: short stacking energy: -226.361 Base-Backbone interact. energy: -1.259 local terms energy: -267.950313 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 1.000000 Total energy: -678.161647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.161647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.161647 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -213.904 Base-Backbone interact. energy: -1.566 local terms energy: -251.281048 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 1.050000 Total energy: -639.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.720319 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -196.286 Base-Backbone interact. energy: 0.177 local terms energy: -232.337195 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -623.876392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.876392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.876392 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.926 local terms energy: -227.742664 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -440.404993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404993 (E_RNA) where: Base-Base interactions energy: -228.769 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.430 local terms energy: -211.343060 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -367.181666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.181666 (E_RNA) where: Base-Base interactions energy: -183.847 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.457 local terms energy: -182.877981 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -264.060094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.060094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.060094 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -97.630 Base-Backbone interact. energy: 1.763 local terms energy: -164.486933 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -241.064146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.064146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.064146 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -58.027 Base-Backbone interact. energy: -1.091 local terms energy: -176.894251 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -213.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.841022 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -48.967 Base-Backbone interact. energy: 2.908 local terms energy: -154.748059 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: 7.777 Dist. restrs. and SS energy: 0.000 (S_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: 223 Temperature: 0.900000 Total energy: -782.683575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.683575 (E_RNA) where: Base-Base interactions energy: -506.343 where: short stacking energy: -253.490 Base-Backbone interact. energy: -0.711 local terms energy: -276.214093 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -756.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.945578 (E_RNA) where: Base-Base interactions energy: -496.204 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.671 local terms energy: -260.070712 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.000000 Total energy: -658.410870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.410870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.410870 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -189.152 Base-Backbone interact. energy: 0.540 local terms energy: -255.092762 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.050000 Total energy: -650.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.566827 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -195.100 Base-Backbone interact. energy: -0.463 local terms energy: -220.330666 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.100000 Total energy: -616.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.836640 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.786 local terms energy: -225.404559 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -426.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.066367 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.540 local terms energy: -189.174856 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -344.924355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.924355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.924355 (E_RNA) where: Base-Base interactions energy: -166.669 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.818 local terms energy: -177.437311 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -254.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.276314 (E_RNA) where: Base-Base interactions energy: -89.261 where: short stacking energy: -71.765 Base-Backbone interact. energy: 0.500 local terms energy: -165.515439 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.300000 Total energy: -242.511558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.511558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.511558 (E_RNA) where: Base-Base interactions energy: -88.899 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.927 local terms energy: -152.685153 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -213.815768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.815768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.815768 (E_RNA) where: Base-Base interactions energy: -79.154 where: short stacking energy: -58.532 Base-Backbone interact. energy: -0.076 local terms energy: -134.587545 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: 18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -776.291639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.291639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.291639 (E_RNA) where: Base-Base interactions energy: -491.477 where: short stacking energy: -242.275 Base-Backbone interact. energy: -0.125 local terms energy: -284.689387 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 0.950000 Total energy: -760.955620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.955620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.955620 (E_RNA) where: Base-Base interactions energy: -504.851 where: short stacking energy: -221.215 Base-Backbone interact. energy: -1.574 local terms energy: -254.530249 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -672.325972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.325972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.325972 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -213.646 Base-Backbone interact. energy: 0.516 local terms energy: -244.977171 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -640.285448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.285448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.285448 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -179.320 Base-Backbone interact. energy: -0.031 local terms energy: -239.375841 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -617.685845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685845 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.786 local terms energy: -224.267599 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.150000 Total energy: -412.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.515676 (E_RNA) where: Base-Base interactions energy: -214.569 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.358 local terms energy: -198.165947 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -383.307496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307496 (E_RNA) where: Base-Base interactions energy: -201.456 where: short stacking energy: -122.999 Base-Backbone interact. energy: 4.433 local terms energy: -186.284654 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -270.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.612547 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -78.926 Base-Backbone interact. energy: 2.220 local terms energy: -163.316494 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -249.581216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.581216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.581216 (E_RNA) where: Base-Base interactions energy: -87.462 where: short stacking energy: -74.177 Base-Backbone interact. energy: 1.018 local terms energy: -163.691497 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: 6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -246.402889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.402889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.402889 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -72.670 Base-Backbone interact. energy: 0.446 local terms energy: -161.374977 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: 7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -769.779140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.779140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.779140 (E_RNA) where: Base-Base interactions energy: -487.832 where: short stacking energy: -225.406 Base-Backbone interact. energy: -0.551 local terms energy: -281.396616 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 0.950000 Total energy: -743.262026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.262026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.262026 (E_RNA) where: Base-Base interactions energy: -476.716 where: short stacking energy: -203.644 Base-Backbone interact. energy: -0.057 local terms energy: -266.488688 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.000000 Total energy: -693.021958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.021958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.021958 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -204.499 Base-Backbone interact. energy: 1.103 local terms energy: -260.159530 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.050000 Total energy: -648.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.487671 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.180 local terms energy: -227.372958 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -641.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.501535 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -177.846 Base-Backbone interact. energy: 0.361 local terms energy: -233.792152 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -426.970159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.970159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.970159 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.471 local terms energy: -204.551359 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -383.062405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.062405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.062405 (E_RNA) where: Base-Base interactions energy: -198.281 where: short stacking energy: -132.911 Base-Backbone interact. energy: -1.543 local terms energy: -183.239167 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.250000 Total energy: -256.734797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.734797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.734797 (E_RNA) where: Base-Base interactions energy: -101.578 where: short stacking energy: -101.164 Base-Backbone interact. energy: 3.979 local terms energy: -161.805248 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -252.336961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.336961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.336961 (E_RNA) where: Base-Base interactions energy: -82.361 where: short stacking energy: -75.750 Base-Backbone interact. energy: 0.627 local terms energy: -170.602379 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -222.637406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.637406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.637406 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -63.056 Base-Backbone interact. energy: -1.258 local terms energy: -143.599284 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: 4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -782.344794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.344794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.344794 (E_RNA) where: Base-Base interactions energy: -502.767 where: short stacking energy: -245.892 Base-Backbone interact. energy: -0.507 local terms energy: -279.070335 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 0.950000 Total energy: -781.861838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.861838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.861838 (E_RNA) where: Base-Base interactions energy: -514.966 where: short stacking energy: -256.195 Base-Backbone interact. energy: -0.794 local terms energy: -266.101459 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -678.124281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.124281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.124281 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -221.930 Base-Backbone interact. energy: -0.610 local terms energy: -244.808711 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -692.601301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.601301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.601301 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -211.292 Base-Backbone interact. energy: -0.747 local terms energy: -234.928315 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.100000 Total energy: -684.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.003140 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -205.196 Base-Backbone interact. energy: -0.268 local terms energy: -243.037956 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -396.031021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.031021 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -142.447 Base-Backbone interact. energy: -1.165 local terms energy: -186.642185 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -276.020113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.020113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020113 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -91.824 Base-Backbone interact. energy: -1.815 local terms energy: -166.258548 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -324.046601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046601 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.954 local terms energy: -153.618611 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -244.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.168035 (E_RNA) where: Base-Base interactions energy: -95.815 where: short stacking energy: -66.740 Base-Backbone interact. energy: -0.875 local terms energy: -147.477950 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: 7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -236.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.968303 (E_RNA) where: Base-Base interactions energy: -90.573 where: short stacking energy: -68.838 Base-Backbone interact. energy: -1.129 local terms energy: -145.265617 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: 3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -804.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.564927 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -238.662 Base-Backbone interact. energy: -1.359 local terms energy: -273.235973 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -776.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.716019 (E_RNA) where: Base-Base interactions energy: -495.159 where: short stacking energy: -245.064 Base-Backbone interact. energy: -1.382 local terms energy: -280.174823 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -676.387985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.387985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.387985 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -206.406 Base-Backbone interact. energy: -0.427 local terms energy: -248.141986 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.050000 Total energy: -671.683621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.683621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.683621 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -185.679 Base-Backbone interact. energy: -0.513 local terms energy: -250.336190 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.100000 Total energy: -677.958393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.958393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.958393 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -208.498 Base-Backbone interact. energy: -0.584 local terms energy: -249.391846 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.150000 Total energy: -321.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.865074 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -107.783 Base-Backbone interact. energy: 4.171 local terms energy: -190.231548 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.200000 Total energy: -354.337663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.337663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337663 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -106.555 Base-Backbone interact. energy: 0.895 local terms energy: -186.498934 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.250000 Total energy: -251.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.700425 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.199 local terms energy: -173.220422 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.300000 Total energy: -305.254426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.254426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.254426 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -92.381 Base-Backbone interact. energy: -1.833 local terms energy: -164.188787 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -233.598780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598780 (E_RNA) where: Base-Base interactions energy: -92.329 where: short stacking energy: -77.759 Base-Backbone interact. energy: 2.935 local terms energy: -144.204971 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: 8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -797.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.503727 (E_RNA) where: Base-Base interactions energy: -519.499 where: short stacking energy: -229.369 Base-Backbone interact. energy: -0.943 local terms energy: -277.061526 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -764.799686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.799686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.799686 (E_RNA) where: Base-Base interactions energy: -512.308 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.186 local terms energy: -253.355318 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -691.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606790 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -197.087 Base-Backbone interact. energy: 0.547 local terms energy: -246.379191 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.050000 Total energy: -678.779733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.779733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.779733 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -196.556 Base-Backbone interact. energy: 0.485 local terms energy: -251.434551 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.100000 Total energy: -654.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.996359 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -191.316 Base-Backbone interact. energy: 4.881 local terms energy: -247.834713 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.150000 Total energy: -284.579560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.579560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.579560 (E_RNA) where: Base-Base interactions energy: -106.348 where: short stacking energy: -96.624 Base-Backbone interact. energy: 0.786 local terms energy: -179.016835 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.200000 Total energy: -265.462490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.462490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.462490 (E_RNA) where: Base-Base interactions energy: -114.037 where: short stacking energy: -98.648 Base-Backbone interact. energy: -0.879 local terms energy: -151.191903 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -339.351820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.351820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.351820 (E_RNA) where: Base-Base interactions energy: -152.295 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.061 local terms energy: -186.995974 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.300000 Total energy: -244.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704339 (E_RNA) where: Base-Base interactions energy: -88.568 where: short stacking energy: -88.568 Base-Backbone interact. energy: 1.986 local terms energy: -158.163739 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -310.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103671 (E_RNA) where: Base-Base interactions energy: -129.605 where: short stacking energy: -82.212 Base-Backbone interact. energy: -1.313 local terms energy: -179.185629 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -815.943886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.943886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.943886 (E_RNA) where: Base-Base interactions energy: -541.932 where: short stacking energy: -244.896 Base-Backbone interact. energy: -0.555 local terms energy: -273.456676 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 0.950000 Total energy: -762.888850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.888850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.888850 (E_RNA) where: Base-Base interactions energy: -503.625 where: short stacking energy: -228.971 Base-Backbone interact. energy: -0.547 local terms energy: -258.716952 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.000000 Total energy: -728.104753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.104753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.104753 (E_RNA) where: Base-Base interactions energy: -478.893 where: short stacking energy: -206.765 Base-Backbone interact. energy: -0.762 local terms energy: -248.449454 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -46.113 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -694.199094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.199094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.199094 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -205.074 Base-Backbone interact. energy: -0.229 local terms energy: -247.176130 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -638.123661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123661 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.408 local terms energy: -246.157550 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -321.549954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549954 (E_RNA) where: Base-Base interactions energy: -126.996 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.585 local terms energy: -196.527866 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -287.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.936290 (E_RNA) where: Base-Base interactions energy: -94.191 where: short stacking energy: -89.435 Base-Backbone interact. energy: 1.111 local terms energy: -196.504765 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -397.552320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.552320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.552320 (E_RNA) where: Base-Base interactions energy: -209.360 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.302 local terms energy: -189.006000 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -238.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.784729 (E_RNA) where: Base-Base interactions energy: -109.991 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.914 local terms energy: -129.828406 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: 16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -267.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895777 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -85.209 Base-Backbone interact. energy: 0.172 local terms energy: -138.683462 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -814.647368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.647368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.647368 (E_RNA) where: Base-Base interactions energy: -541.507 where: short stacking energy: -242.796 Base-Backbone interact. energy: -2.147 local terms energy: -270.993607 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 0.950000 Total energy: -741.911928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.911928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.911928 (E_RNA) where: Base-Base interactions energy: -496.884 where: short stacking energy: -243.620 Base-Backbone interact. energy: -0.445 local terms energy: -244.583177 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -711.522148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.522148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.522148 (E_RNA) where: Base-Base interactions energy: -464.930 where: short stacking energy: -215.504 Base-Backbone interact. energy: -0.552 local terms energy: -246.040264 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.050000 Total energy: -704.851248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.851248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.851248 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -213.842 Base-Backbone interact. energy: -0.299 local terms energy: -261.036345 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -656.944575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.944575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.944575 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -205.506 Base-Backbone interact. energy: 1.303 local terms energy: -249.696956 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -322.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.150971 (E_RNA) where: Base-Base interactions energy: -141.546 where: short stacking energy: -96.757 Base-Backbone interact. energy: 1.922 local terms energy: -182.527015 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.200000 Total energy: -398.526859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526859 (E_RNA) where: Base-Base interactions energy: -209.989 where: short stacking energy: -116.932 Base-Backbone interact. energy: 1.305 local terms energy: -189.842163 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -271.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.044678 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.025 local terms energy: -154.821080 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.300000 Total energy: -327.931645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931645 (E_RNA) where: Base-Base interactions energy: -171.698 where: short stacking energy: -94.125 Base-Backbone interact. energy: -1.443 local terms energy: -154.790084 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.350000 Total energy: -213.893654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.893654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.893654 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -56.483 Base-Backbone interact. energy: 1.524 local terms energy: -153.239894 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: 8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -815.774205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.774205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.774205 (E_RNA) where: Base-Base interactions energy: -538.762 where: short stacking energy: -239.794 Base-Backbone interact. energy: -0.479 local terms energy: -276.533084 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -743.123554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.123554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.123554 (E_RNA) where: Base-Base interactions energy: -462.113 where: short stacking energy: -237.258 Base-Backbone interact. energy: -0.159 local terms energy: -280.852025 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -695.623486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.623486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.623486 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -219.571 Base-Backbone interact. energy: -0.631 local terms energy: -248.880551 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -694.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.375394 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -234.804 Base-Backbone interact. energy: 1.346 local terms energy: -251.560870 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -625.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.650855 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -178.455 Base-Backbone interact. energy: -1.230 local terms energy: -229.406544 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -441.553412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.553412 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -142.296 Base-Backbone interact. energy: 0.226 local terms energy: -202.610137 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -304.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.345782 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -93.584 Base-Backbone interact. energy: 0.539 local terms energy: -173.322370 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.250000 Total energy: -304.566247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.566247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566247 (E_RNA) where: Base-Base interactions energy: -149.968 where: short stacking energy: -101.362 Base-Backbone interact. energy: 1.390 local terms energy: -155.987648 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.300000 Total energy: -229.525351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.525351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.525351 (E_RNA) where: Base-Base interactions energy: -74.364 where: short stacking energy: -67.071 Base-Backbone interact. energy: -1.045 local terms energy: -154.116415 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: 7.384 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.350000 Total energy: -213.796547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796547 (E_RNA) where: Base-Base interactions energy: -54.385 where: short stacking energy: -41.041 Base-Backbone interact. energy: -1.191 local terms energy: -161.395127 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: 14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -802.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.847951 (E_RNA) where: Base-Base interactions energy: -532.544 where: short stacking energy: -251.254 Base-Backbone interact. energy: 0.133 local terms energy: -270.436042 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 0.950000 Total energy: -755.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.321494 (E_RNA) where: Base-Base interactions energy: -479.018 where: short stacking energy: -239.077 Base-Backbone interact. energy: -3.332 local terms energy: -273.246090 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -688.210686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.210686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.210686 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -212.966 Base-Backbone interact. energy: -1.505 local terms energy: -244.659216 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.050000 Total energy: -686.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.665576 (E_RNA) where: Base-Base interactions energy: -463.184 where: short stacking energy: -192.252 Base-Backbone interact. energy: -0.385 local terms energy: -223.096859 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -638.649266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.649266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.649266 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -181.419 Base-Backbone interact. energy: -1.455 local terms energy: -238.648738 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.150000 Total energy: -429.211504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.211504 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -136.730 Base-Backbone interact. energy: -1.348 local terms energy: -198.650517 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -322.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.479565 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.516 local terms energy: -163.934906 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.250000 Total energy: -274.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.878050 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -87.403 Base-Backbone interact. energy: 0.290 local terms energy: -185.256226 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -245.968468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.968468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968468 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -81.742 Base-Backbone interact. energy: 0.756 local terms energy: -153.698567 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.350000 Total energy: -238.695405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.695405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.695405 (E_RNA) where: Base-Base interactions energy: -91.758 where: short stacking energy: -85.785 Base-Backbone interact. energy: 0.232 local terms energy: -147.169060 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -4.815 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -789.769341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.769341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.769341 (E_RNA) where: Base-Base interactions energy: -524.819 where: short stacking energy: -242.694 Base-Backbone interact. energy: -1.131 local terms energy: -263.818943 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 0.950000 Total energy: -767.493528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.493528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.493528 (E_RNA) where: Base-Base interactions energy: -479.575 where: short stacking energy: -237.854 Base-Backbone interact. energy: -0.608 local terms energy: -287.310297 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.000000 Total energy: -677.064099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.064099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.064099 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -212.109 Base-Backbone interact. energy: -2.009 local terms energy: -244.023121 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -687.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.307041 (E_RNA) where: Base-Base interactions energy: -452.018 where: short stacking energy: -190.015 Base-Backbone interact. energy: -1.104 local terms energy: -234.184209 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.100000 Total energy: -634.065840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.065840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.065840 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -194.805 Base-Backbone interact. energy: -1.420 local terms energy: -229.803195 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.150000 Total energy: -443.808518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.808518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.808518 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -150.405 Base-Backbone interact. energy: 1.005 local terms energy: -210.115089 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -359.855484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855484 (E_RNA) where: Base-Base interactions energy: -178.062 where: short stacking energy: -109.584 Base-Backbone interact. energy: 4.333 local terms energy: -186.126393 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.250000 Total energy: -253.662676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.662676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.662676 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -85.633 Base-Backbone interact. energy: -1.852 local terms energy: -151.080227 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -237.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.565139 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -57.398 Base-Backbone interact. energy: 0.656 local terms energy: -172.135766 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -201.230139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.230139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230139 (E_RNA) where: Base-Base interactions energy: -63.635 where: short stacking energy: -51.551 Base-Backbone interact. energy: 1.929 local terms energy: -139.524253 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: 15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -797.841621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.841621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.841621 (E_RNA) where: Base-Base interactions energy: -526.251 where: short stacking energy: -237.513 Base-Backbone interact. energy: -0.934 local terms energy: -270.656656 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -775.717329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.717329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.717329 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -248.163 Base-Backbone interact. energy: -0.706 local terms energy: -289.038888 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -714.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.721105 (E_RNA) where: Base-Base interactions energy: -465.588 where: short stacking energy: -195.160 Base-Backbone interact. energy: 0.416 local terms energy: -249.549410 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.050000 Total energy: -631.800503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.800503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.800503 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -176.596 Base-Backbone interact. energy: -1.719 local terms energy: -232.477354 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -35.608 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: 234 Temperature: 1.100000 Total energy: -588.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706325 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -185.293 Base-Backbone interact. energy: -0.636 local terms energy: -229.758549 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -461.300377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.300377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.300377 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -137.611 Base-Backbone interact. energy: -1.159 local terms energy: -209.453280 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -343.803144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.803144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.803144 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -99.471 Base-Backbone interact. energy: 2.563 local terms energy: -177.327744 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -15.652 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -297.143005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.143005 (E_RNA) where: Base-Base interactions energy: -132.095 where: short stacking energy: -91.932 Base-Backbone interact. energy: 2.471 local terms energy: -167.519137 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -243.741513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.741513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.741513 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -75.022 Base-Backbone interact. energy: -1.125 local terms energy: -166.135386 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -222.871144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.871144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.871144 (E_RNA) where: Base-Base interactions energy: -61.965 where: short stacking energy: -56.014 Base-Backbone interact. energy: 0.074 local terms energy: -160.979881 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: 8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -833.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.034791 (E_RNA) where: Base-Base interactions energy: -558.637 where: short stacking energy: -264.087 Base-Backbone interact. energy: -0.939 local terms energy: -273.459478 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -765.496943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.496943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.496943 (E_RNA) where: Base-Base interactions energy: -480.292 where: short stacking energy: -249.037 Base-Backbone interact. energy: -0.103 local terms energy: -285.593200 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -702.518360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.518360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.518360 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -195.667 Base-Backbone interact. energy: 0.426 local terms energy: -251.630307 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -654.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.416576 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -199.114 Base-Backbone interact. energy: -0.141 local terms energy: -238.056871 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.100000 Total energy: -640.081191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.081191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.081191 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -174.017 Base-Backbone interact. energy: -1.496 local terms energy: -239.369178 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.150000 Total energy: -473.929186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.929186 (E_RNA) where: Base-Base interactions energy: -269.811 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.857 local terms energy: -203.260658 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.200000 Total energy: -341.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316766 (E_RNA) where: Base-Base interactions energy: -165.440 where: short stacking energy: -99.784 Base-Backbone interact. energy: -1.895 local terms energy: -173.981764 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -259.523299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.523299 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -80.358 Base-Backbone interact. energy: 8.275 local terms energy: -178.841672 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.300000 Total energy: -276.330689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.330689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.330689 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -69.746 Base-Backbone interact. energy: 1.387 local terms energy: -155.975484 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -220.615016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.615016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.615016 (E_RNA) where: Base-Base interactions energy: -67.891 where: short stacking energy: -47.864 Base-Backbone interact. energy: 0.084 local terms energy: -152.807437 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: 4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -809.981557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.981557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.981557 (E_RNA) where: Base-Base interactions energy: -547.839 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.457 local terms energy: -261.685628 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 0.950000 Total energy: -753.064291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.064291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.064291 (E_RNA) where: Base-Base interactions energy: -477.469 where: short stacking energy: -248.104 Base-Backbone interact. energy: -1.061 local terms energy: -274.534901 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.000000 Total energy: -690.483675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.483675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.483675 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -220.012 Base-Backbone interact. energy: -0.181 local terms energy: -241.607137 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.050000 Total energy: -622.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.437960 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.438 local terms energy: -223.021984 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -629.498508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.498508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.498508 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -191.010 Base-Backbone interact. energy: 0.117 local terms energy: -237.923742 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -464.557278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.557278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.557278 (E_RNA) where: Base-Base interactions energy: -285.109 where: short stacking energy: -158.793 Base-Backbone interact. energy: -1.209 local terms energy: -178.248732 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -289.393537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.393537 (E_RNA) where: Base-Base interactions energy: -103.620 where: short stacking energy: -97.501 Base-Backbone interact. energy: 0.557 local terms energy: -186.329966 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -357.916246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.916246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.916246 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -112.862 Base-Backbone interact. energy: 1.123 local terms energy: -167.164459 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -281.840279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.840279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.840279 (E_RNA) where: Base-Base interactions energy: -112.173 where: short stacking energy: -74.502 Base-Backbone interact. energy: 8.159 local terms energy: -177.826189 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.350000 Total energy: -215.012700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.012700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012700 (E_RNA) where: Base-Base interactions energy: -75.304 where: short stacking energy: -61.878 Base-Backbone interact. energy: -0.581 local terms energy: -139.127556 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -809.142308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.142308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.142308 (E_RNA) where: Base-Base interactions energy: -535.633 where: short stacking energy: -260.046 Base-Backbone interact. energy: -0.545 local terms energy: -272.964207 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 0.950000 Total energy: -757.163535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.163535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.163535 (E_RNA) where: Base-Base interactions energy: -486.087 where: short stacking energy: -248.412 Base-Backbone interact. energy: -0.581 local terms energy: -270.495297 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -675.882986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.882986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.882986 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -196.558 Base-Backbone interact. energy: 0.882 local terms energy: -238.241861 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.050000 Total energy: -663.272236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.272236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.272236 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -190.821 Base-Backbone interact. energy: -1.435 local terms energy: -249.047844 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.100000 Total energy: -622.072345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072345 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.438 local terms energy: -243.916475 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.150000 Total energy: -340.714877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714877 (E_RNA) where: Base-Base interactions energy: -164.745 where: short stacking energy: -124.941 Base-Backbone interact. energy: -1.176 local terms energy: -174.793382 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.200000 Total energy: -414.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882917 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -119.418 Base-Backbone interact. energy: 0.967 local terms energy: -197.092975 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -333.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.239678 (E_RNA) where: Base-Base interactions energy: -169.414 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.880 local terms energy: -162.946452 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.300000 Total energy: -273.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.554342 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -79.152 Base-Backbone interact. energy: 2.178 local terms energy: -161.821138 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.350000 Total energy: -241.247956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.247956 (E_RNA) where: Base-Base interactions energy: -95.628 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.960 local terms energy: -144.659987 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -815.864070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.864070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.864070 (E_RNA) where: Base-Base interactions energy: -543.213 where: short stacking energy: -242.582 Base-Backbone interact. energy: -0.539 local terms energy: -272.112631 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -64.991 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 0.950000 Total energy: -746.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.996042 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -224.837 Base-Backbone interact. energy: -0.774 local terms energy: -258.430865 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.000000 Total energy: -718.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.013443 (E_RNA) where: Base-Base interactions energy: -464.875 where: short stacking energy: -226.530 Base-Backbone interact. energy: -1.053 local terms energy: -252.085149 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.050000 Total energy: -648.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.499366 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -202.581 Base-Backbone interact. energy: 1.813 local terms energy: -245.282176 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.100000 Total energy: -596.879250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879250 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -177.637 Base-Backbone interact. energy: -0.947 local terms energy: -222.946260 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.150000 Total energy: -298.415779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.415779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.415779 (E_RNA) where: Base-Base interactions energy: -122.130 where: short stacking energy: -92.656 Base-Backbone interact. energy: -1.060 local terms energy: -175.225841 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.200000 Total energy: -419.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.657080 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -135.025 Base-Backbone interact. energy: 0.716 local terms energy: -195.808261 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -333.152061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.152061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.152061 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.274 local terms energy: -179.546670 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.300000 Total energy: -260.750004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.750004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.750004 (E_RNA) where: Base-Base interactions energy: -91.166 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.231 local terms energy: -169.353720 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: 5.089 Dist. restrs. and SS energy: 0.000 (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: -239.312564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.312564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.312564 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -67.949 Base-Backbone interact. energy: 0.040 local terms energy: -170.513036 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: 5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -819.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.119318 (E_RNA) where: Base-Base interactions energy: -528.503 where: short stacking energy: -246.285 Base-Backbone interact. energy: -0.732 local terms energy: -289.883862 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.950000 Total energy: -758.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.630156 (E_RNA) where: Base-Base interactions energy: -496.474 where: short stacking energy: -242.173 Base-Backbone interact. energy: -0.167 local terms energy: -261.989205 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -726.124780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124780 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -217.752 Base-Backbone interact. energy: 1.625 local terms energy: -273.363081 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.050000 Total energy: -662.293046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.293046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.293046 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -207.183 Base-Backbone interact. energy: 0.552 local terms energy: -232.041467 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.100000 Total energy: -617.168073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168073 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.289 local terms energy: -234.718644 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -424.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.094271 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -131.369 Base-Backbone interact. energy: 0.616 local terms energy: -176.128377 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -280.553461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553461 (E_RNA) where: Base-Base interactions energy: -96.344 where: short stacking energy: -89.806 Base-Backbone interact. energy: 2.258 local terms energy: -186.467632 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.250000 Total energy: -244.881890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.881890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.881890 (E_RNA) where: Base-Base interactions energy: -84.471 where: short stacking energy: -75.046 Base-Backbone interact. energy: 0.562 local terms energy: -160.973013 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -321.195182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.195182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.195182 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -94.009 Base-Backbone interact. energy: 1.574 local terms energy: -169.749637 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.350000 Total energy: -227.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.631324 (E_RNA) where: Base-Base interactions energy: -83.848 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.904 local terms energy: -142.879583 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -809.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.237694 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -256.042 Base-Backbone interact. energy: -1.249 local terms energy: -275.979142 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -771.607506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.607506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.607506 (E_RNA) where: Base-Base interactions energy: -492.654 where: short stacking energy: -249.088 Base-Backbone interact. energy: -1.326 local terms energy: -277.627883 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -691.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.973869 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -220.945 Base-Backbone interact. energy: -0.408 local terms energy: -254.338775 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.050000 Total energy: -677.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.536118 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -201.656 Base-Backbone interact. energy: -0.854 local terms energy: -243.300718 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -597.675753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675753 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.827 local terms energy: -203.760097 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.150000 Total energy: -449.569054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.569054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.569054 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -132.728 Base-Backbone interact. energy: 0.290 local terms energy: -215.086720 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.200000 Total energy: -314.767011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767011 (E_RNA) where: Base-Base interactions energy: -125.213 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.386 local terms energy: -189.168409 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -294.726065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.726065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.726065 (E_RNA) where: Base-Base interactions energy: -131.253 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.055 local terms energy: -163.418548 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: 11.379 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.300000 Total energy: -299.436019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.436019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.436019 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -66.643 Base-Backbone interact. energy: 2.363 local terms energy: -172.031841 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -240.938291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.938291 (E_RNA) where: Base-Base interactions energy: -78.820 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.448 local terms energy: -161.670170 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -795.987543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.987543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.987543 (E_RNA) where: Base-Base interactions energy: -509.732 where: short stacking energy: -243.711 Base-Backbone interact. energy: -1.501 local terms energy: -284.755134 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 0.950000 Total energy: -747.739551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.739551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.739551 (E_RNA) where: Base-Base interactions energy: -463.155 where: short stacking energy: -236.753 Base-Backbone interact. energy: -1.402 local terms energy: -283.284241 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -691.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.786753 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -230.335 Base-Backbone interact. energy: -0.618 local terms energy: -264.097587 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.050000 Total energy: -657.105193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.105193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.105193 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -196.486 Base-Backbone interact. energy: -1.006 local terms energy: -244.931328 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.930886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930886 (E_RNA) where: Base-Base interactions energy: -347.460 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.995 local terms energy: -232.475289 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -441.570284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.570284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.570284 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -155.024 Base-Backbone interact. energy: 0.264 local terms energy: -186.262093 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -295.580531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.580531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.580531 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.081 local terms energy: -177.421061 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -323.737019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.737019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.737019 (E_RNA) where: Base-Base interactions energy: -142.955 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.492 local terms energy: -180.289566 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -271.425328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.425328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.425328 (E_RNA) where: Base-Base interactions energy: -101.034 where: short stacking energy: -67.221 Base-Backbone interact. energy: 0.890 local terms energy: -171.282032 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -243.282938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.282938 (E_RNA) where: Base-Base interactions energy: -100.499 where: short stacking energy: -85.665 Base-Backbone interact. energy: -1.248 local terms energy: -145.388319 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -810.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.346001 (E_RNA) where: Base-Base interactions energy: -530.915 where: short stacking energy: -231.636 Base-Backbone interact. energy: -0.459 local terms energy: -278.972771 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 0.950000 Total energy: -746.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.208676 (E_RNA) where: Base-Base interactions energy: -479.944 where: short stacking energy: -240.918 Base-Backbone interact. energy: -0.519 local terms energy: -265.906833 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -688.617369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.617369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.617369 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -225.791 Base-Backbone interact. energy: 0.408 local terms energy: -262.357868 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -626.966023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.966023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.966023 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.090 local terms energy: -250.472030 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369959 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.323 local terms energy: -218.989649 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -452.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.432290 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.963 local terms energy: -216.103222 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -340.167531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167531 (E_RNA) where: Base-Base interactions energy: -175.373 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.185 local terms energy: -164.609592 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -320.185985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.185985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.185985 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -104.024 Base-Backbone interact. energy: -1.420 local terms energy: -176.260156 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -284.920541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.920541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.920541 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.195 local terms energy: -147.737462 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: 7.004 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.350000 Total energy: -230.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.411854 (E_RNA) where: Base-Base interactions energy: -66.635 where: short stacking energy: -66.461 Base-Backbone interact. energy: 0.164 local terms energy: -164.383048 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -800.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.731886 (E_RNA) where: Base-Base interactions energy: -523.011 where: short stacking energy: -246.910 Base-Backbone interact. energy: -0.801 local terms energy: -276.919020 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -744.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.097280 (E_RNA) where: Base-Base interactions energy: -474.859 where: short stacking energy: -235.529 Base-Backbone interact. energy: 1.261 local terms energy: -270.498998 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.000000 Total energy: -663.308289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.308289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.308289 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -208.351 Base-Backbone interact. energy: -0.977 local terms energy: -242.532479 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -658.472343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.472343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.472343 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -182.071 Base-Backbone interact. energy: -0.377 local terms energy: -237.881188 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -591.853495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853495 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -202.033 Base-Backbone interact. energy: -0.216 local terms energy: -221.291335 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.150000 Total energy: -458.477588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.477588 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.527 local terms energy: -212.122687 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.200000 Total energy: -362.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.611921 (E_RNA) where: Base-Base interactions energy: -190.097 where: short stacking energy: -103.520 Base-Backbone interact. energy: -1.034 local terms energy: -172.820149 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -313.557748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.557748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.557748 (E_RNA) where: Base-Base interactions energy: -133.789 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.522 local terms energy: -179.246921 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.300000 Total energy: -243.009259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.009259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.009259 (E_RNA) where: Base-Base interactions energy: -87.708 where: short stacking energy: -78.739 Base-Backbone interact. energy: 0.839 local terms energy: -156.140014 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: 8.271 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.350000 Total energy: -227.739043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.739043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.739043 (E_RNA) where: Base-Base interactions energy: -94.302 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.154 local terms energy: -133.282499 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: 18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -795.689453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.689453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.689453 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -247.539 Base-Backbone interact. energy: -0.384 local terms energy: -286.327239 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -70.877 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 0.950000 Total energy: -735.674801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.674801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.674801 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -227.228 Base-Backbone interact. energy: -1.753 local terms energy: -275.111980 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -65.589 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -684.438106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.438106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.438106 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -206.411 Base-Backbone interact. energy: -0.084 local terms energy: -264.685678 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.050000 Total energy: -657.764283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.764283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.764283 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -198.829 Base-Backbone interact. energy: -0.259 local terms energy: -247.297033 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.100000 Total energy: -591.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686953 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.729 local terms energy: -221.570107 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -446.765945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.765945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.765945 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.790 local terms energy: -193.926093 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -354.994775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994775 (E_RNA) where: Base-Base interactions energy: -163.811 where: short stacking energy: -94.989 Base-Backbone interact. energy: 0.238 local terms energy: -191.421586 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -302.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.020809 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -76.761 Base-Backbone interact. energy: 0.368 local terms energy: -183.998919 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -237.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083202 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.099 local terms energy: -169.554521 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -213.890400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.890400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.890400 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.951 local terms energy: -149.331015 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: 18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -795.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.277751 (E_RNA) where: Base-Base interactions energy: -526.213 where: short stacking energy: -235.667 Base-Backbone interact. energy: -0.117 local terms energy: -268.947543 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 0.950000 Total energy: -751.522267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.522267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.522267 (E_RNA) where: Base-Base interactions energy: -485.073 where: short stacking energy: -243.358 Base-Backbone interact. energy: -2.835 local terms energy: -263.613994 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -694.936841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.936841 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -229.215 Base-Backbone interact. energy: 0.900 local terms energy: -259.864156 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.050000 Total energy: -681.849157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.849157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.849157 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -219.537 Base-Backbone interact. energy: 0.234 local terms energy: -239.648186 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.100000 Total energy: -611.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268299 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -196.297 Base-Backbone interact. energy: -2.323 local terms energy: -218.537725 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -453.021554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021554 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -142.427 Base-Backbone interact. energy: 0.049 local terms energy: -204.290372 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.200000 Total energy: -362.330738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.330738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.330738 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -94.431 Base-Backbone interact. energy: 0.579 local terms energy: -177.132451 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.250000 Total energy: -321.136107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.136107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.136107 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.703 local terms energy: -196.887311 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -242.143479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.143479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.143479 (E_RNA) where: Base-Base interactions energy: -84.863 where: short stacking energy: -58.820 Base-Backbone interact. energy: 1.622 local terms energy: -158.902608 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: 7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -204.705004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.705004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.705004 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -47.803 Base-Backbone interact. energy: 1.658 local terms energy: -140.812844 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: 13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -782.714453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.714453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.714453 (E_RNA) where: Base-Base interactions energy: -506.161 where: short stacking energy: -261.790 Base-Backbone interact. energy: 0.125 local terms energy: -276.720166 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -759.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939852 (E_RNA) where: Base-Base interactions energy: -506.913 where: short stacking energy: -241.480 Base-Backbone interact. energy: -1.656 local terms energy: -251.370923 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -694.884272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.884272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.884272 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.815 local terms energy: -256.612774 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 1.050000 Total energy: -660.328061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.328061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.328061 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -205.795 Base-Backbone interact. energy: 1.151 local terms energy: -258.218202 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 1.100000 Total energy: -606.955034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955034 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.855 local terms energy: -226.913483 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -45.133 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -422.988484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.988484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.988484 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -143.098 Base-Backbone interact. energy: -1.205 local terms energy: -193.508197 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -353.060317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.060317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.060317 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -112.338 Base-Backbone interact. energy: 0.064 local terms energy: -177.261513 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -322.795983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.795983 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.415 local terms energy: -182.695777 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -242.344442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.344442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.344442 (E_RNA) where: Base-Base interactions energy: -76.051 where: short stacking energy: -66.267 Base-Backbone interact. energy: -1.252 local terms energy: -165.041355 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: 7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -228.320980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.320980 (E_RNA) where: Base-Base interactions energy: -91.715 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.896 local terms energy: -135.710447 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -814.791973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.791973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.791973 (E_RNA) where: Base-Base interactions energy: -523.476 where: short stacking energy: -268.360 Base-Backbone interact. energy: 0.443 local terms energy: -291.759690 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 0.950000 Total energy: -766.168469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.168469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.168469 (E_RNA) where: Base-Base interactions energy: -501.014 where: short stacking energy: -228.651 Base-Backbone interact. energy: -1.525 local terms energy: -263.628747 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -688.276783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.276783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.276783 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -213.324 Base-Backbone interact. energy: 0.982 local terms energy: -242.035471 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -631.696300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.696300 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -201.537 Base-Backbone interact. energy: -0.905 local terms energy: -250.811367 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -623.325975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.325975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.325975 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -183.134 Base-Backbone interact. energy: -0.707 local terms energy: -251.183212 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.150000 Total energy: -435.050091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.050091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.050091 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.337 local terms energy: -205.559441 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -366.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.601233 (E_RNA) where: Base-Base interactions energy: -174.026 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.933 local terms energy: -191.642434 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -359.308687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308687 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.455 local terms energy: -186.858574 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -282.075041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.075041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.075041 (E_RNA) where: Base-Base interactions energy: -111.897 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.314 local terms energy: -169.864045 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.350000 Total energy: -245.067719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.067719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067719 (E_RNA) where: Base-Base interactions energy: -112.011 where: short stacking energy: -66.037 Base-Backbone interact. energy: 0.211 local terms energy: -133.267143 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: 15.699 Dist. restrs. and SS energy: 0.000 (S_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: 248 Temperature: 0.900000 Total energy: -797.421310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.421310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.421310 (E_RNA) where: Base-Base interactions energy: -508.040 where: short stacking energy: -256.240 Base-Backbone interact. energy: -0.970 local terms energy: -288.411306 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -776.496199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.496199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.496199 (E_RNA) where: Base-Base interactions energy: -510.782 where: short stacking energy: -242.684 Base-Backbone interact. energy: -0.480 local terms energy: -265.234257 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -689.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.726479 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -201.218 Base-Backbone interact. energy: -0.164 local terms energy: -246.436649 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -616.298402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.298402 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.549 local terms energy: -240.685844 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -525.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519345 (E_RNA) where: Base-Base interactions energy: -305.836 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.441 local terms energy: -219.242061 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.150000 Total energy: -447.740671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.740671 (E_RNA) where: Base-Base interactions energy: -240.472 where: short stacking energy: -140.934 Base-Backbone interact. energy: 0.042 local terms energy: -207.310498 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.200000 Total energy: -365.254201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.254201 (E_RNA) where: Base-Base interactions energy: -188.010 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.458 local terms energy: -176.786227 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -305.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.613112 (E_RNA) where: Base-Base interactions energy: -143.251 where: short stacking energy: -84.199 Base-Backbone interact. energy: -1.499 local terms energy: -160.863575 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -290.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.060419 (E_RNA) where: Base-Base interactions energy: -128.450 where: short stacking energy: -75.019 Base-Backbone interact. energy: 3.114 local terms energy: -165.321468 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: 6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -245.633617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.633617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.633617 (E_RNA) where: Base-Base interactions energy: -75.279 where: short stacking energy: -74.139 Base-Backbone interact. energy: 2.766 local terms energy: -173.120676 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -782.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.142041 (E_RNA) where: Base-Base interactions energy: -495.748 where: short stacking energy: -247.159 Base-Backbone interact. energy: 1.208 local terms energy: -289.287395 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -756.918453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.918453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.918453 (E_RNA) where: Base-Base interactions energy: -508.276 where: short stacking energy: -231.702 Base-Backbone interact. energy: -1.146 local terms energy: -247.497372 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -712.338861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.338861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.338861 (E_RNA) where: Base-Base interactions energy: -453.478 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.608 local terms energy: -258.528453 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -597.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710832 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.479 local terms energy: -243.741275 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -608.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143140 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -182.960 Base-Backbone interact. energy: -0.705 local terms energy: -233.179062 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -458.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122879 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -127.201 Base-Backbone interact. energy: -1.483 local terms energy: -201.068340 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.200000 Total energy: -353.047720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.047720 (E_RNA) where: Base-Base interactions energy: -173.605 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.063 local terms energy: -182.331175 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -267.596539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.596539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.596539 (E_RNA) where: Base-Base interactions energy: -74.312 where: short stacking energy: -65.919 Base-Backbone interact. energy: -1.972 local terms energy: -191.313121 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -272.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.897607 (E_RNA) where: Base-Base interactions energy: -100.386 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.709 local terms energy: -172.892723 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -241.895891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.895891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.895891 (E_RNA) where: Base-Base interactions energy: -80.577 where: short stacking energy: -58.209 Base-Backbone interact. energy: 0.818 local terms energy: -162.136918 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -775.388908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.388908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.388908 (E_RNA) where: Base-Base interactions energy: -495.495 where: short stacking energy: -235.227 Base-Backbone interact. energy: 0.626 local terms energy: -280.519829 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -802.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.677988 (E_RNA) where: Base-Base interactions energy: -539.086 where: short stacking energy: -245.308 Base-Backbone interact. energy: -0.468 local terms energy: -263.124139 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -728.332846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.332846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.332846 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -228.150 Base-Backbone interact. energy: -0.663 local terms energy: -265.031791 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -612.985574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.985574 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -184.193 Base-Backbone interact. energy: 0.382 local terms energy: -232.072572 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.100000 Total energy: -618.029410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.029410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029410 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -184.922 Base-Backbone interact. energy: -1.641 local terms energy: -225.190524 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -498.122942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122942 (E_RNA) where: Base-Base interactions energy: -280.397 where: short stacking energy: -146.929 Base-Backbone interact. energy: -1.598 local terms energy: -216.128530 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -284.769505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.769505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.769505 (E_RNA) where: Base-Base interactions energy: -132.251 where: short stacking energy: -92.413 Base-Backbone interact. energy: 0.195 local terms energy: -152.713484 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.250000 Total energy: -341.404983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.404983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.404983 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -97.433 Base-Backbone interact. energy: 1.404 local terms energy: -184.211033 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -257.245506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.245506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.245506 (E_RNA) where: Base-Base interactions energy: -82.201 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.137 local terms energy: -174.907681 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -221.013826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.013826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.013826 (E_RNA) where: Base-Base interactions energy: -85.019 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.815 local terms energy: -135.180300 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -796.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.383514 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -252.957 Base-Backbone interact. energy: -1.242 local terms energy: -291.071872 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 0.950000 Total energy: -791.832105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.832105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.832105 (E_RNA) where: Base-Base interactions energy: -533.398 where: short stacking energy: -253.735 Base-Backbone interact. energy: 0.446 local terms energy: -258.880645 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -704.057938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.057938 (E_RNA) where: Base-Base interactions energy: -466.201 where: short stacking energy: -220.088 Base-Backbone interact. energy: -1.449 local terms energy: -236.408335 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -614.688107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.688107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688107 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -179.371 Base-Backbone interact. energy: 0.320 local terms energy: -236.926930 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.100000 Total energy: -570.265777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265777 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -193.115 Base-Backbone interact. energy: 0.402 local terms energy: -208.243374 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -41.306 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -491.650761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.650761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.650761 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -147.832 Base-Backbone interact. energy: -1.067 local terms energy: -194.455334 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -309.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.887797 (E_RNA) where: Base-Base interactions energy: -125.813 where: short stacking energy: -103.496 Base-Backbone interact. energy: 1.064 local terms energy: -185.138591 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.250000 Total energy: -353.649467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.649467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.649467 (E_RNA) where: Base-Base interactions energy: -180.464 where: short stacking energy: -115.855 Base-Backbone interact. energy: 1.337 local terms energy: -174.522639 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -215.519566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.519566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.519566 (E_RNA) where: Base-Base interactions energy: -62.411 where: short stacking energy: -55.915 Base-Backbone interact. energy: 1.168 local terms energy: -156.349225 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -234.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.173220 (E_RNA) where: Base-Base interactions energy: -91.649 where: short stacking energy: -70.766 Base-Backbone interact. energy: 1.818 local terms energy: -144.342390 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -799.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.823324 (E_RNA) where: Base-Base interactions energy: -544.228 where: short stacking energy: -243.539 Base-Backbone interact. energy: -1.421 local terms energy: -254.174238 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -777.493517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.493517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.493517 (E_RNA) where: Base-Base interactions energy: -507.764 where: short stacking energy: -250.891 Base-Backbone interact. energy: -1.138 local terms energy: -268.590893 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -728.267823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.267823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.267823 (E_RNA) where: Base-Base interactions energy: -458.592 where: short stacking energy: -213.138 Base-Backbone interact. energy: 1.686 local terms energy: -271.361752 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.050000 Total energy: -626.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.304132 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.218 local terms energy: -226.833981 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.100000 Total energy: -558.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845839 (E_RNA) where: Base-Base interactions energy: -349.459 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.999 local terms energy: -208.388069 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.150000 Total energy: -450.678476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.678476 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -150.048 Base-Backbone interact. energy: 0.259 local terms energy: -209.718285 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.200000 Total energy: -372.442446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442446 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.791 local terms energy: -191.324971 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -252.593844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.593844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.593844 (E_RNA) where: Base-Base interactions energy: -97.468 where: short stacking energy: -93.606 Base-Backbone interact. energy: 2.424 local terms energy: -157.549320 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -238.658593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.658593 (E_RNA) where: Base-Base interactions energy: -85.395 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.669 local terms energy: -152.594524 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.350000 Total energy: -216.245532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.245532 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.594 local terms energy: -148.614521 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: 16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -790.717724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.717724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.717724 (E_RNA) where: Base-Base interactions energy: -528.433 where: short stacking energy: -238.145 Base-Backbone interact. energy: 0.909 local terms energy: -263.194071 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 0.950000 Total energy: -745.509043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.509043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.509043 (E_RNA) where: Base-Base interactions energy: -465.841 where: short stacking energy: -223.783 Base-Backbone interact. energy: -0.149 local terms energy: -279.519773 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.000000 Total energy: -690.008315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.008315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.008315 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -204.481 Base-Backbone interact. energy: -3.024 local terms energy: -260.627872 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -611.578657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578657 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -191.440 Base-Backbone interact. energy: -1.990 local terms energy: -229.826941 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.100000 Total energy: -582.833956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833956 (E_RNA) where: Base-Base interactions energy: -345.217 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.327 local terms energy: -237.290162 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -426.971609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.971609 (E_RNA) where: Base-Base interactions energy: -243.922 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.202 local terms energy: -182.847610 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.200000 Total energy: -362.450479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.450479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.450479 (E_RNA) where: Base-Base interactions energy: -188.383 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.398 local terms energy: -173.669371 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.250000 Total energy: -274.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.254674 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.155 local terms energy: -173.069547 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -251.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.347239 (E_RNA) where: Base-Base interactions energy: -93.245 where: short stacking energy: -83.850 Base-Backbone interact. energy: -1.830 local terms energy: -156.272768 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -222.861572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.861572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.861572 (E_RNA) where: Base-Base interactions energy: -65.008 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.543 local terms energy: -157.310156 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -801.426014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.426014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.426014 (E_RNA) where: Base-Base interactions energy: -526.215 where: short stacking energy: -241.168 Base-Backbone interact. energy: 0.136 local terms energy: -275.346330 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -773.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.545974 (E_RNA) where: Base-Base interactions energy: -503.349 where: short stacking energy: -239.004 Base-Backbone interact. energy: 3.074 local terms energy: -273.270959 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.000000 Total energy: -689.182213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.182213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.182213 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -195.561 Base-Backbone interact. energy: -1.166 local terms energy: -270.657049 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -612.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.643594 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -199.294 Base-Backbone interact. energy: 0.523 local terms energy: -234.079010 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.100000 Total energy: -590.589958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589958 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.396 local terms energy: -227.137033 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.150000 Total energy: -433.340017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.340017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.340017 (E_RNA) where: Base-Base interactions energy: -248.017 where: short stacking energy: -136.670 Base-Backbone interact. energy: -1.933 local terms energy: -183.407521 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -379.970986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.970986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.970986 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -125.621 Base-Backbone interact. energy: -1.531 local terms energy: -195.662365 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.250000 Total energy: -248.449650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449650 (E_RNA) where: Base-Base interactions energy: -72.280 where: short stacking energy: -65.707 Base-Backbone interact. energy: -1.069 local terms energy: -175.100450 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -244.227676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.227676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.227676 (E_RNA) where: Base-Base interactions energy: -91.354 where: short stacking energy: -76.757 Base-Backbone interact. energy: -1.151 local terms energy: -151.722697 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -217.919557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.919557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.919557 (E_RNA) where: Base-Base interactions energy: -57.363 where: short stacking energy: -53.905 Base-Backbone interact. energy: 1.844 local terms energy: -162.400927 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: 5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -768.963519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.963519 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -227.049 Base-Backbone interact. energy: -1.139 local terms energy: -266.127513 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 0.950000 Total energy: -761.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.920253 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -240.485 Base-Backbone interact. energy: -0.737 local terms energy: -288.641632 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.000000 Total energy: -695.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.687975 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -206.360 Base-Backbone interact. energy: -0.691 local terms energy: -267.240237 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.050000 Total energy: -595.752247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752247 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.233 local terms energy: -236.800779 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.100000 Total energy: -561.530615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530615 (E_RNA) where: Base-Base interactions energy: -329.271 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.837 local terms energy: -231.422769 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -43.608 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -424.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.766031 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -121.304 Base-Backbone interact. energy: -0.166 local terms energy: -207.941194 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -349.200479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.200479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.200479 (E_RNA) where: Base-Base interactions energy: -166.281 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.946 local terms energy: -181.973190 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -296.636123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636123 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -105.481 Base-Backbone interact. energy: 5.720 local terms energy: -172.776345 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (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: -248.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.071668 (E_RNA) where: Base-Base interactions energy: -91.533 where: short stacking energy: -55.410 Base-Backbone interact. energy: -0.414 local terms energy: -156.540745 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: 14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -242.384945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.384945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.384945 (E_RNA) where: Base-Base interactions energy: -93.434 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.940 local terms energy: -148.228097 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -774.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.418144 (E_RNA) where: Base-Base interactions energy: -489.312 where: short stacking energy: -235.463 Base-Backbone interact. energy: -0.055 local terms energy: -285.051678 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -764.614981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.614981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.614981 (E_RNA) where: Base-Base interactions energy: -506.756 where: short stacking energy: -241.369 Base-Backbone interact. energy: -0.749 local terms energy: -257.110147 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -705.481912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.481912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.481912 (E_RNA) where: Base-Base interactions energy: -457.370 where: short stacking energy: -198.423 Base-Backbone interact. energy: 0.934 local terms energy: -249.046750 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.050000 Total energy: -620.340698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.340698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340698 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -214.597 Base-Backbone interact. energy: -0.482 local terms energy: -238.367101 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -533.524548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.524548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524548 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -171.341 Base-Backbone interact. energy: 0.388 local terms energy: -199.739095 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -432.196726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.196726 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.923 local terms energy: -196.821408 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -354.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.705703 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -114.090 Base-Backbone interact. energy: 1.722 local terms energy: -173.234457 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -259.287252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287252 (E_RNA) where: Base-Base interactions energy: -83.918 where: short stacking energy: -78.997 Base-Backbone interact. energy: 0.429 local terms energy: -177.969323 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -262.949620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.949620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.949620 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.513 local terms energy: -170.942437 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: 4.546 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -230.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.241186 (E_RNA) where: Base-Base interactions energy: -83.911 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.453 local terms energy: -145.876777 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -771.069096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.069096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.069096 (E_RNA) where: Base-Base interactions energy: -499.917 where: short stacking energy: -226.992 Base-Backbone interact. energy: -0.164 local terms energy: -270.988326 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 0.950000 Total energy: -765.717564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.717564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.717564 (E_RNA) where: Base-Base interactions energy: -506.379 where: short stacking energy: -247.311 Base-Backbone interact. energy: -0.540 local terms energy: -258.799034 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -679.820989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.820989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.820989 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -209.083 Base-Backbone interact. energy: -0.241 local terms energy: -238.849537 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -632.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.224824 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -186.102 Base-Backbone interact. energy: -1.194 local terms energy: -237.348234 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -530.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182949 (E_RNA) where: Base-Base interactions energy: -314.248 where: short stacking energy: -161.953 Base-Backbone interact. energy: -1.010 local terms energy: -214.925388 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.150000 Total energy: -425.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.175093 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.664 local terms energy: -187.418743 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.200000 Total energy: -381.510416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.510416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.510416 (E_RNA) where: Base-Base interactions energy: -191.014 where: short stacking energy: -104.505 Base-Backbone interact. energy: 1.876 local terms energy: -192.372803 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -248.930293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.930293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.930293 (E_RNA) where: Base-Base interactions energy: -79.924 where: short stacking energy: -76.220 Base-Backbone interact. energy: -2.667 local terms energy: -166.339517 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.300000 Total energy: -235.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098307 (E_RNA) where: Base-Base interactions energy: -69.705 where: short stacking energy: -62.888 Base-Backbone interact. energy: 2.082 local terms energy: -167.475688 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -214.236487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.236487 (E_RNA) where: Base-Base interactions energy: -87.514 where: short stacking energy: -62.447 Base-Backbone interact. energy: 6.785 local terms energy: -133.508046 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: 9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -783.785616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.785616 (E_RNA) where: Base-Base interactions energy: -518.908 where: short stacking energy: -225.957 Base-Backbone interact. energy: 1.518 local terms energy: -266.395881 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 0.950000 Total energy: -764.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.386745 (E_RNA) where: Base-Base interactions energy: -482.328 where: short stacking energy: -222.399 Base-Backbone interact. energy: -1.391 local terms energy: -280.667247 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.000000 Total energy: -682.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.919307 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -199.315 Base-Backbone interact. energy: -0.751 local terms energy: -238.931005 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -623.937462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.937462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.937462 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.888 local terms energy: -252.093605 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.100000 Total energy: -540.981817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981817 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -167.710 Base-Backbone interact. energy: 0.315 local terms energy: -206.184538 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -433.515792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.515792 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.783 local terms energy: -208.039367 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -394.593521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.593521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593521 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -121.032 Base-Backbone interact. energy: -1.676 local terms energy: -186.396524 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.250000 Total energy: -260.074534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.074534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.074534 (E_RNA) where: Base-Base interactions energy: -87.618 where: short stacking energy: -75.979 Base-Backbone interact. energy: 0.000 local terms energy: -172.456494 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.300000 Total energy: -237.481584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.481584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.481584 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -53.521 Base-Backbone interact. energy: -2.540 local terms energy: -173.256970 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: 5.859 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -220.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.989049 (E_RNA) where: Base-Base interactions energy: -51.641 where: short stacking energy: -44.624 Base-Backbone interact. energy: -1.229 local terms energy: -168.119765 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: 11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -766.353373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.353373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.353373 (E_RNA) where: Base-Base interactions energy: -500.851 where: short stacking energy: -204.971 Base-Backbone interact. energy: -1.114 local terms energy: -265.587771 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -763.256232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.256232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.256232 (E_RNA) where: Base-Base interactions energy: -492.521 where: short stacking energy: -235.740 Base-Backbone interact. energy: -0.656 local terms energy: -270.079097 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.000000 Total energy: -706.601752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.601752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.601752 (E_RNA) where: Base-Base interactions energy: -455.265 where: short stacking energy: -205.531 Base-Backbone interact. energy: -0.509 local terms energy: -250.828072 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.050000 Total energy: -629.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.864289 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -209.358 Base-Backbone interact. energy: -0.137 local terms energy: -239.284666 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.100000 Total energy: -586.617474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617474 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.953 local terms energy: -239.369949 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.150000 Total energy: -440.588390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.588390 (E_RNA) where: Base-Base interactions energy: -237.163 where: short stacking energy: -135.182 Base-Backbone interact. energy: 0.162 local terms energy: -203.587128 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.200000 Total energy: -353.481284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.481284 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -98.004 Base-Backbone interact. energy: 0.118 local terms energy: -199.357176 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -242.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589160 (E_RNA) where: Base-Base interactions energy: -74.760 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.502 local terms energy: -167.327121 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.300000 Total energy: -244.290579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.290579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.290579 (E_RNA) where: Base-Base interactions energy: -84.588 where: short stacking energy: -74.585 Base-Backbone interact. energy: 0.296 local terms energy: -159.998141 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: 8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -210.028094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.028094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.028094 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -56.172 Base-Backbone interact. energy: -2.910 local terms energy: -134.250534 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: 18.422 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 0.900000 Total energy: -788.712453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.712453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.712453 (E_RNA) where: Base-Base interactions energy: -501.450 where: short stacking energy: -235.236 Base-Backbone interact. energy: -0.758 local terms energy: -286.504387 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -762.145587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.145587 (E_RNA) where: Base-Base interactions energy: -499.265 where: short stacking energy: -234.030 Base-Backbone interact. energy: -0.575 local terms energy: -263.182711 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -650.031653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.031653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.031653 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -233.438 Base-Backbone interact. energy: -0.604 local terms energy: -235.719289 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -711.474539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.474539 (E_RNA) where: Base-Base interactions energy: -458.456 where: short stacking energy: -215.604 Base-Backbone interact. energy: -0.884 local terms energy: -252.322121 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -553.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.351220 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.352 local terms energy: -225.833628 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.150000 Total energy: -465.098361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.098361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.098361 (E_RNA) where: Base-Base interactions energy: -262.277 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.074 local terms energy: -202.747642 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.200000 Total energy: -279.716224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.716224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.716224 (E_RNA) where: Base-Base interactions energy: -91.986 where: short stacking energy: -80.937 Base-Backbone interact. energy: -2.969 local terms energy: -185.498108 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -326.079334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079334 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.268 local terms energy: -184.584809 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: 7.111 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.300000 Total energy: -235.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.804527 (E_RNA) where: Base-Base interactions energy: -82.968 where: short stacking energy: -75.390 Base-Backbone interact. energy: 1.485 local terms energy: -154.320933 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -242.034232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034232 (E_RNA) where: Base-Base interactions energy: -75.287 where: short stacking energy: -65.264 Base-Backbone interact. energy: 0.758 local terms energy: -167.505292 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: 10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -784.896707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.896707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.896707 (E_RNA) where: Base-Base interactions energy: -500.097 where: short stacking energy: -233.958 Base-Backbone interact. energy: -0.246 local terms energy: -284.553026 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 0.950000 Total energy: -742.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.357027 (E_RNA) where: Base-Base interactions energy: -491.248 where: short stacking energy: -213.517 Base-Backbone interact. energy: 1.491 local terms energy: -252.600428 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.000000 Total energy: -646.686196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.686196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.686196 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -214.965 Base-Backbone interact. energy: -0.508 local terms energy: -234.027300 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -660.150805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.150805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.150805 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -196.996 Base-Backbone interact. energy: 2.410 local terms energy: -226.285556 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.407944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407944 (E_RNA) where: Base-Base interactions energy: -342.532 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.052 local terms energy: -236.823755 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.150000 Total energy: -469.871216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.871216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.871216 (E_RNA) where: Base-Base interactions energy: -259.219 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.219 local terms energy: -210.432547 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.200000 Total energy: -273.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.213411 (E_RNA) where: Base-Base interactions energy: -104.491 where: short stacking energy: -99.377 Base-Backbone interact. energy: -1.419 local terms energy: -168.367876 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -328.254438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254438 (E_RNA) where: Base-Base interactions energy: -149.811 where: short stacking energy: -98.538 Base-Backbone interact. energy: 7.418 local terms energy: -185.861131 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -254.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.312018 (E_RNA) where: Base-Base interactions energy: -110.493 where: short stacking energy: -72.858 Base-Backbone interact. energy: 2.165 local terms energy: -145.984337 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: 8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -235.976124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.976124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.976124 (E_RNA) where: Base-Base interactions energy: -94.685 where: short stacking energy: -86.844 Base-Backbone interact. energy: 0.186 local terms energy: -141.476752 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: 4.886 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 0.900000 Total energy: -795.941443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.941443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.941443 (E_RNA) where: Base-Base interactions energy: -508.874 where: short stacking energy: -245.211 Base-Backbone interact. energy: -2.629 local terms energy: -284.438603 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -763.041789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.041789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.041789 (E_RNA) where: Base-Base interactions energy: -507.668 where: short stacking energy: -219.982 Base-Backbone interact. energy: 0.137 local terms energy: -255.510358 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.000000 Total energy: -665.836176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.836176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.836176 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.170 local terms energy: -245.682938 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -641.889093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.889093 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.402 local terms energy: -246.175817 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.100000 Total energy: -588.607936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607936 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.735 local terms energy: -235.777121 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -478.193226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.193226 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -165.901 Base-Backbone interact. energy: -2.141 local terms energy: -219.878550 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -296.791013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.791013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.791013 (E_RNA) where: Base-Base interactions energy: -114.986 where: short stacking energy: -91.055 Base-Backbone interact. energy: -1.866 local terms energy: -179.938971 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.250000 Total energy: -330.266205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.266205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.266205 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -102.666 Base-Backbone interact. energy: -2.157 local terms energy: -168.355946 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -241.392071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.392071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.392071 (E_RNA) where: Base-Base interactions energy: -64.368 where: short stacking energy: -61.033 Base-Backbone interact. energy: -1.719 local terms energy: -175.993217 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -212.172572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.172572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.172572 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -52.352 Base-Backbone interact. energy: 0.635 local terms energy: -146.485874 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: 15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -800.200104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.200104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.200104 (E_RNA) where: Base-Base interactions energy: -528.089 where: short stacking energy: -248.578 Base-Backbone interact. energy: -1.247 local terms energy: -270.863958 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 0.950000 Total energy: -765.476607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.476607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.476607 (E_RNA) where: Base-Base interactions energy: -506.711 where: short stacking energy: -223.839 Base-Backbone interact. energy: 1.681 local terms energy: -260.445770 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.000000 Total energy: -685.489011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.489011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.489011 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -202.454 Base-Backbone interact. energy: -0.420 local terms energy: -258.886135 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.050000 Total energy: -615.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646326 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -202.836 Base-Backbone interact. energy: -1.744 local terms energy: -229.394150 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.100000 Total energy: -598.545550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545550 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.811 local terms energy: -233.160547 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.150000 Total energy: -452.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402615 (E_RNA) where: Base-Base interactions energy: -248.285 where: short stacking energy: -158.696 Base-Backbone interact. energy: 4.068 local terms energy: -208.185657 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -298.374424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.374424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.374424 (E_RNA) where: Base-Base interactions energy: -112.613 where: short stacking energy: -96.594 Base-Backbone interact. energy: -2.459 local terms energy: -183.301560 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -7.815 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -315.318197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.318197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.318197 (E_RNA) where: Base-Base interactions energy: -158.701 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.625 local terms energy: -155.992156 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -245.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.728636 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -66.726 Base-Backbone interact. energy: 1.567 local terms energy: -173.663294 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -231.820106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.820106 (E_RNA) where: Base-Base interactions energy: -97.338 where: short stacking energy: -61.398 Base-Backbone interact. energy: 0.592 local terms energy: -138.127951 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: 7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -800.915729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.915729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.915729 (E_RNA) where: Base-Base interactions energy: -507.459 where: short stacking energy: -239.143 Base-Backbone interact. energy: -0.886 local terms energy: -293.191604 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -726.285468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.285468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.285468 (E_RNA) where: Base-Base interactions energy: -478.613 where: short stacking energy: -214.193 Base-Backbone interact. energy: -0.581 local terms energy: -247.091509 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.000000 Total energy: -691.560816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.560816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.560816 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -208.175 Base-Backbone interact. energy: 0.236 local terms energy: -262.746766 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -620.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.836336 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.854 local terms energy: -248.101070 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.100000 Total energy: -560.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823558 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.841 local terms energy: -207.095093 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -483.647600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647600 (E_RNA) where: Base-Base interactions energy: -282.298 where: short stacking energy: -162.822 Base-Backbone interact. energy: 0.451 local terms energy: -201.801085 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -418.254557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254557 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -134.429 Base-Backbone interact. energy: -1.357 local terms energy: -179.828374 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -264.992629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.992629 (E_RNA) where: Base-Base interactions energy: -79.593 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.422 local terms energy: -184.977742 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -246.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.865583 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -63.745 Base-Backbone interact. energy: 0.283 local terms energy: -162.924276 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: 10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -214.651979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.651979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.651979 (E_RNA) where: Base-Base interactions energy: -77.660 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.531 local terms energy: -136.460853 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: 10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -798.707524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.707524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.707524 (E_RNA) where: Base-Base interactions energy: -508.178 where: short stacking energy: -248.491 Base-Backbone interact. energy: -0.717 local terms energy: -289.812924 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -762.963511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.963511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.963511 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -239.328 Base-Backbone interact. energy: 0.405 local terms energy: -281.967948 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.000000 Total energy: -665.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.807913 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -202.884 Base-Backbone interact. energy: -0.615 local terms energy: -233.857700 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -665.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.472631 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.161 local terms energy: -245.252003 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -47.839 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -597.483062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483062 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -188.629 Base-Backbone interact. energy: 0.629 local terms energy: -213.849588 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -483.350642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350642 (E_RNA) where: Base-Base interactions energy: -272.019 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.995 local terms energy: -210.336487 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -423.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.389897 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.636 local terms energy: -191.944469 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.250000 Total energy: -252.233957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.233957 (E_RNA) where: Base-Base interactions energy: -87.578 where: short stacking energy: -75.586 Base-Backbone interact. energy: 0.648 local terms energy: -165.575763 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -236.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187244 (E_RNA) where: Base-Base interactions energy: -84.904 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.106 local terms energy: -151.177944 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: 4.428 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.350000 Total energy: -239.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.374808 (E_RNA) where: Base-Base interactions energy: -93.836 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.793 local terms energy: -144.746054 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: 14.174 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 0.900000 Total energy: -794.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.611220 (E_RNA) where: Base-Base interactions energy: -506.405 where: short stacking energy: -241.621 Base-Backbone interact. energy: -0.652 local terms energy: -287.553488 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -68.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -786.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.716964 (E_RNA) where: Base-Base interactions energy: -515.728 where: short stacking energy: -216.571 Base-Backbone interact. energy: -1.189 local terms energy: -269.800824 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -713.975583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.975583 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -222.609 Base-Backbone interact. energy: -0.839 local terms energy: -251.869170 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -642.940038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.940038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.940038 (E_RNA) where: Base-Base interactions energy: -408.797 where: short stacking energy: -189.267 Base-Backbone interact. energy: 0.985 local terms energy: -235.127731 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.100000 Total energy: -630.630416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.630416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.630416 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -187.824 Base-Backbone interact. energy: -0.617 local terms energy: -221.306082 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -440.900065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.900065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.900065 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -144.965 Base-Backbone interact. energy: 1.322 local terms energy: -199.203005 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.200000 Total energy: -422.385923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.385923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.385923 (E_RNA) where: Base-Base interactions energy: -238.847 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.725 local terms energy: -182.813772 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.250000 Total energy: -251.236284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.236284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.236284 (E_RNA) where: Base-Base interactions energy: -92.138 where: short stacking energy: -75.834 Base-Backbone interact. energy: 0.048 local terms energy: -159.146684 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.300000 Total energy: -245.415941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.415941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.415941 (E_RNA) where: Base-Base interactions energy: -98.956 where: short stacking energy: -71.134 Base-Backbone interact. energy: 1.294 local terms energy: -147.753760 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: 5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -238.390811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.390811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.390811 (E_RNA) where: Base-Base interactions energy: -94.226 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.543 local terms energy: -143.622454 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: 4.445 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 0.900000 Total energy: -773.350331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.350331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.350331 (E_RNA) where: Base-Base interactions energy: -487.318 where: short stacking energy: -234.770 Base-Backbone interact. energy: -0.155 local terms energy: -286.572084 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -791.494410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.494410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.494410 (E_RNA) where: Base-Base interactions energy: -507.962 where: short stacking energy: -213.093 Base-Backbone interact. energy: 1.247 local terms energy: -284.779109 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.000000 Total energy: -761.985917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.985917 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -236.526 Base-Backbone interact. energy: 1.299 local terms energy: -255.472632 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -658.899329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.899329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.899329 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -191.016 Base-Backbone interact. energy: -0.509 local terms energy: -230.345956 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.100000 Total energy: -611.667352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667352 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -173.154 Base-Backbone interact. energy: -1.774 local terms energy: -221.451236 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -452.335938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.335938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335938 (E_RNA) where: Base-Base interactions energy: -249.590 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.862 local terms energy: -201.884257 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -25.461 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -448.080555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.080555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.080555 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -147.979 Base-Backbone interact. energy: 1.218 local terms energy: -189.211342 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -265.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587359 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -70.540 Base-Backbone interact. energy: 0.373 local terms energy: -179.855519 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: 4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -242.075303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.075303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.075303 (E_RNA) where: Base-Base interactions energy: -86.065 where: short stacking energy: -81.265 Base-Backbone interact. energy: 1.982 local terms energy: -157.992984 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -224.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458884 (E_RNA) where: Base-Base interactions energy: -90.805 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.767 local terms energy: -133.263249 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -797.984639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.984639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.984639 (E_RNA) where: Base-Base interactions energy: -510.578 where: short stacking energy: -235.367 Base-Backbone interact. energy: -0.826 local terms energy: -286.663266 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -795.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.140170 (E_RNA) where: Base-Base interactions energy: -519.706 where: short stacking energy: -226.617 Base-Backbone interact. energy: -0.848 local terms energy: -274.585767 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.000000 Total energy: -735.140806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.140806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.140806 (E_RNA) where: Base-Base interactions energy: -478.164 where: short stacking energy: -208.245 Base-Backbone interact. energy: -0.698 local terms energy: -256.424564 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -650.473671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.473671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.473671 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.196 local terms energy: -241.544475 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.100000 Total energy: -626.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.575314 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -195.065 Base-Backbone interact. energy: -0.980 local terms energy: -241.258684 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -437.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.680828 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.890 local terms energy: -185.398158 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -484.127147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127147 (E_RNA) where: Base-Base interactions energy: -283.743 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.009 local terms energy: -200.643675 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -254.410727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.410727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.410727 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -79.032 Base-Backbone interact. energy: 0.703 local terms energy: -148.834697 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: 9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -263.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.399691 (E_RNA) where: Base-Base interactions energy: -113.378 where: short stacking energy: -99.297 Base-Backbone interact. energy: 2.264 local terms energy: -152.286348 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -214.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.234394 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -57.286 Base-Backbone interact. energy: 0.896 local terms energy: -156.985883 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: 3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -795.520722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.520722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.520722 (E_RNA) where: Base-Base interactions energy: -513.401 where: short stacking energy: -251.054 Base-Backbone interact. energy: -0.872 local terms energy: -281.247430 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 0.950000 Total energy: -775.281187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.281187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.281187 (E_RNA) where: Base-Base interactions energy: -504.946 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.319 local terms energy: -270.015647 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -753.052495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.052495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.052495 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -220.273 Base-Backbone interact. energy: 0.449 local terms energy: -258.196958 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -636.723936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.723936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.723936 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -187.205 Base-Backbone interact. energy: -0.672 local terms energy: -238.964700 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.100000 Total energy: -646.353059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.353059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.353059 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -177.310 Base-Backbone interact. energy: 0.124 local terms energy: -248.332826 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -501.354262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.354262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.354262 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -156.323 Base-Backbone interact. energy: 1.383 local terms energy: -201.285501 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -424.120565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.120565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120565 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -110.513 Base-Backbone interact. energy: -2.223 local terms energy: -200.371269 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -256.292061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.292061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.292061 (E_RNA) where: Base-Base interactions energy: -73.357 where: short stacking energy: -68.733 Base-Backbone interact. energy: 0.235 local terms energy: -183.170066 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -244.434519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.434519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.434519 (E_RNA) where: Base-Base interactions energy: -76.000 where: short stacking energy: -61.782 Base-Backbone interact. energy: 3.097 local terms energy: -173.075195 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -218.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.145650 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -67.023 Base-Backbone interact. energy: -1.428 local terms energy: -143.891240 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 7.792 Dist. restrs. and SS energy: 0.000 (S_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: 270 Temperature: 0.900000 Total energy: -812.711063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.711063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.711063 (E_RNA) where: Base-Base interactions energy: -522.864 where: short stacking energy: -256.074 Base-Backbone interact. energy: -2.396 local terms energy: -287.450734 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 0.950000 Total energy: -763.945895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.945895 (E_RNA) where: Base-Base interactions energy: -494.842 where: short stacking energy: -225.434 Base-Backbone interact. energy: -0.283 local terms energy: -268.820350 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.000000 Total energy: -742.476374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.476374 (E_RNA) where: Base-Base interactions energy: -475.311 where: short stacking energy: -212.426 Base-Backbone interact. energy: -0.401 local terms energy: -266.764151 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.050000 Total energy: -633.853869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853869 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -188.726 Base-Backbone interact. energy: -1.409 local terms energy: -234.598004 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -633.084738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.084738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084738 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -182.515 Base-Backbone interact. energy: -1.234 local terms energy: -227.527061 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -494.628374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.628374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.628374 (E_RNA) where: Base-Base interactions energy: -289.226 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.752 local terms energy: -205.547909 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -383.548338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.548338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.548338 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -102.889 Base-Backbone interact. energy: 1.804 local terms energy: -181.843473 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -263.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858485 (E_RNA) where: Base-Base interactions energy: -92.782 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.138 local terms energy: -170.938537 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.300000 Total energy: -236.328151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.328151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.328151 (E_RNA) where: Base-Base interactions energy: -85.970 where: short stacking energy: -78.098 Base-Backbone interact. energy: -1.438 local terms energy: -148.920182 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.350000 Total energy: -236.080520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.080520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080520 (E_RNA) where: Base-Base interactions energy: -89.972 where: short stacking energy: -86.510 Base-Backbone interact. energy: 2.689 local terms energy: -149.371649 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -806.822583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.822583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.822583 (E_RNA) where: Base-Base interactions energy: -516.227 where: short stacking energy: -240.349 Base-Backbone interact. energy: -2.619 local terms energy: -288.616890 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -743.272004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.272004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.272004 (E_RNA) where: Base-Base interactions energy: -470.718 where: short stacking energy: -207.820 Base-Backbone interact. energy: -0.515 local terms energy: -272.038784 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -723.574576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.574576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.574576 (E_RNA) where: Base-Base interactions energy: -468.081 where: short stacking energy: -221.985 Base-Backbone interact. energy: -1.203 local terms energy: -254.290506 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.050000 Total energy: -703.429367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.429367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429367 (E_RNA) where: Base-Base interactions energy: -454.381 where: short stacking energy: -228.058 Base-Backbone interact. energy: -0.369 local terms energy: -248.679844 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -613.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528977 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -185.587 Base-Backbone interact. energy: -0.850 local terms energy: -232.716461 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -514.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576508 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -165.631 Base-Backbone interact. energy: -1.353 local terms energy: -198.712713 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -409.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.924688 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.845 local terms energy: -215.003511 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -257.972804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.972804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.972804 (E_RNA) where: Base-Base interactions energy: -91.481 where: short stacking energy: -88.366 Base-Backbone interact. energy: 0.815 local terms energy: -167.306765 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -2.508 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -234.947081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.947081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.947081 (E_RNA) where: Base-Base interactions energy: -79.522 where: short stacking energy: -75.673 Base-Backbone interact. energy: 2.988 local terms energy: -158.413291 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: 5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -232.963265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.963265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.963265 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -75.477 Base-Backbone interact. energy: 0.182 local terms energy: -154.025342 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 0.900000 Total energy: -799.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.823059 (E_RNA) where: Base-Base interactions energy: -517.411 where: short stacking energy: -239.641 Base-Backbone interact. energy: -1.850 local terms energy: -282.549975 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -752.778444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.778444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.778444 (E_RNA) where: Base-Base interactions energy: -486.569 where: short stacking energy: -226.106 Base-Backbone interact. energy: -0.586 local terms energy: -265.623656 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -702.233354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.233354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.233354 (E_RNA) where: Base-Base interactions energy: -457.484 where: short stacking energy: -215.456 Base-Backbone interact. energy: -0.723 local terms energy: -244.026193 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.050000 Total energy: -721.604001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.604001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.604001 (E_RNA) where: Base-Base interactions energy: -483.376 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.639 local terms energy: -237.589201 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -626.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.536307 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -177.774 Base-Backbone interact. energy: -1.899 local terms energy: -235.650678 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.150000 Total energy: -521.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824924 (E_RNA) where: Base-Base interactions energy: -292.892 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.766 local terms energy: -228.167596 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.200000 Total energy: -300.113529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.113529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.113529 (E_RNA) where: Base-Base interactions energy: -109.392 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.280 local terms energy: -190.441282 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -346.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.094433 (E_RNA) where: Base-Base interactions energy: -169.648 where: short stacking energy: -124.319 Base-Backbone interact. energy: 4.087 local terms energy: -180.684889 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -266.107532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.107532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.107532 (E_RNA) where: Base-Base interactions energy: -100.364 where: short stacking energy: -73.134 Base-Backbone interact. energy: 0.407 local terms energy: -166.150330 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: 3.580 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -230.747815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747815 (E_RNA) where: Base-Base interactions energy: -82.851 where: short stacking energy: -44.442 Base-Backbone interact. energy: -1.335 local terms energy: -146.562307 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: 10.114 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 0.900000 Total energy: -814.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.428970 (E_RNA) where: Base-Base interactions energy: -534.769 where: short stacking energy: -251.999 Base-Backbone interact. energy: -1.355 local terms energy: -278.304717 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 0.950000 Total energy: -748.831283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.831283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.831283 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -206.602 Base-Backbone interact. energy: -1.191 local terms energy: -275.404593 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.000000 Total energy: -701.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.171760 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -223.518 Base-Backbone interact. energy: 0.805 local terms energy: -259.093395 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.050000 Total energy: -721.437988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.437988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.437988 (E_RNA) where: Base-Base interactions energy: -481.071 where: short stacking energy: -199.182 Base-Backbone interact. energy: -0.837 local terms energy: -239.529967 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.100000 Total energy: -629.599617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.599617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.599617 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -204.044 Base-Backbone interact. energy: -0.790 local terms energy: -221.972243 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -488.495947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495947 (E_RNA) where: Base-Base interactions energy: -267.627 where: short stacking energy: -146.340 Base-Backbone interact. energy: -1.268 local terms energy: -219.600826 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.200000 Total energy: -281.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.490853 (E_RNA) where: Base-Base interactions energy: -115.352 where: short stacking energy: -99.266 Base-Backbone interact. energy: 1.785 local terms energy: -167.924779 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -0.896 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -315.452523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452523 (E_RNA) where: Base-Base interactions energy: -168.261 where: short stacking energy: -93.792 Base-Backbone interact. energy: 0.473 local terms energy: -147.663966 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.300000 Total energy: -265.733111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733111 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -82.275 Base-Backbone interact. energy: -0.494 local terms energy: -142.734369 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -225.937264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.937264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.937264 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -69.533 Base-Backbone interact. energy: 0.204 local terms energy: -138.621917 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: 10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -810.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.464879 (E_RNA) where: Base-Base interactions energy: -532.290 where: short stacking energy: -254.438 Base-Backbone interact. energy: 0.681 local terms energy: -278.856002 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -757.014795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.014795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.014795 (E_RNA) where: Base-Base interactions energy: -505.239 where: short stacking energy: -218.059 Base-Backbone interact. energy: 0.570 local terms energy: -252.346167 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -716.911336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.911336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.911336 (E_RNA) where: Base-Base interactions energy: -467.963 where: short stacking energy: -204.266 Base-Backbone interact. energy: -0.770 local terms energy: -248.177830 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -681.248617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.248617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.248617 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -218.166 Base-Backbone interact. energy: 2.248 local terms energy: -244.420987 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.100000 Total energy: -592.669807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669807 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.319 local terms energy: -220.104945 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -502.928113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928113 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.037 local terms energy: -192.660135 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -343.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.134557 (E_RNA) where: Base-Base interactions energy: -168.640 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.618 local terms energy: -173.876627 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -256.635652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.635652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635652 (E_RNA) where: Base-Base interactions energy: -80.163 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.385 local terms energy: -176.086730 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -241.202392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202392 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -75.343 Base-Backbone interact. energy: 2.578 local terms energy: -160.720063 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: 6.933 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.350000 Total energy: -255.812782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.812782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.812782 (E_RNA) where: Base-Base interactions energy: -99.205 where: short stacking energy: -83.512 Base-Backbone interact. energy: 0.292 local terms energy: -156.900036 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -817.713076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.713076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.713076 (E_RNA) where: Base-Base interactions energy: -529.750 where: short stacking energy: -264.372 Base-Backbone interact. energy: -1.876 local terms energy: -286.087666 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -765.371690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.371690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.371690 (E_RNA) where: Base-Base interactions energy: -509.391 where: short stacking energy: -219.302 Base-Backbone interact. energy: 1.210 local terms energy: -257.190216 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -683.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.425083 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -199.594 Base-Backbone interact. energy: -0.871 local terms energy: -242.467254 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -670.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127707 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -195.999 Base-Backbone interact. energy: -1.971 local terms energy: -214.755384 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.100000 Total energy: -597.584369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584369 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -182.025 Base-Backbone interact. energy: -1.214 local terms energy: -235.504534 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -537.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042898 (E_RNA) where: Base-Base interactions energy: -309.875 where: short stacking energy: -172.375 Base-Backbone interact. energy: 5.234 local terms energy: -233.927122 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -354.441841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.441841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.441841 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.022 local terms energy: -161.717108 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.250000 Total energy: -259.497695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.497695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.497695 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -56.565 Base-Backbone interact. energy: 3.721 local terms energy: -171.670703 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -252.350690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.350690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.350690 (E_RNA) where: Base-Base interactions energy: -88.567 where: short stacking energy: -63.671 Base-Backbone interact. energy: 0.328 local terms energy: -164.111939 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: 7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -246.342425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.342425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342425 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -72.406 Base-Backbone interact. energy: 3.856 local terms energy: -165.338281 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: 3.461 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -795.612333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.612333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.612333 (E_RNA) where: Base-Base interactions energy: -516.133 where: short stacking energy: -250.464 Base-Backbone interact. energy: -1.591 local terms energy: -278.144723 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -758.138615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.138615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.138615 (E_RNA) where: Base-Base interactions energy: -486.278 where: short stacking energy: -219.382 Base-Backbone interact. energy: -1.611 local terms energy: -270.249796 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -721.253113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.253113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.253113 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -220.756 Base-Backbone interact. energy: -0.102 local terms energy: -242.464828 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.050000 Total energy: -702.905876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905876 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -203.923 Base-Backbone interact. energy: -0.629 local terms energy: -265.630729 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -564.906080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906080 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.830 local terms energy: -228.842023 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.150000 Total energy: -511.547992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547992 (E_RNA) where: Base-Base interactions energy: -303.268 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.749 local terms energy: -207.531194 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.200000 Total energy: -367.713322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.713322 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -113.578 Base-Backbone interact. energy: 1.533 local terms energy: -176.551600 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -270.489028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.489028 (E_RNA) where: Base-Base interactions energy: -104.619 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.898 local terms energy: -165.445516 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -232.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.291797 (E_RNA) where: Base-Base interactions energy: -66.826 where: short stacking energy: -59.793 Base-Backbone interact. energy: 3.317 local terms energy: -168.782676 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.350000 Total energy: -223.862648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.862648 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -68.879 Base-Backbone interact. energy: 1.754 local terms energy: -157.413790 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: 2.680 Dist. restrs. and SS energy: 0.000 (S_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: 277 Temperature: 0.900000 Total energy: -781.688070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.688070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.688070 (E_RNA) where: Base-Base interactions energy: -514.161 where: short stacking energy: -263.179 Base-Backbone interact. energy: 0.270 local terms energy: -268.222440 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -772.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.825173 (E_RNA) where: Base-Base interactions energy: -515.510 where: short stacking energy: -230.402 Base-Backbone interact. energy: -0.761 local terms energy: -256.553528 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -749.991779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.991779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.991779 (E_RNA) where: Base-Base interactions energy: -491.560 where: short stacking energy: -222.612 Base-Backbone interact. energy: 2.062 local terms energy: -260.493329 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.050000 Total energy: -665.399768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.399768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.399768 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -204.249 Base-Backbone interact. energy: 1.335 local terms energy: -232.796739 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.501906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501906 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -174.856 Base-Backbone interact. energy: 0.446 local terms energy: -212.682238 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -500.155076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.155076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155076 (E_RNA) where: Base-Base interactions energy: -289.748 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.102 local terms energy: -210.305293 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -350.941162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.941162 (E_RNA) where: Base-Base interactions energy: -154.227 where: short stacking energy: -88.123 Base-Backbone interact. energy: 1.847 local terms energy: -198.561519 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -279.934346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934346 (E_RNA) where: Base-Base interactions energy: -122.187 where: short stacking energy: -71.840 Base-Backbone interact. energy: -1.591 local terms energy: -156.156060 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: 7.010 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.300000 Total energy: -226.568760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568760 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.445 local terms energy: -168.120119 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: 13.941 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.350000 Total energy: -251.095363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.095363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.095363 (E_RNA) where: Base-Base interactions energy: -100.079 where: short stacking energy: -64.528 Base-Backbone interact. energy: 0.693 local terms energy: -151.708720 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_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: 278 Temperature: 0.900000 Total energy: -825.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.846263 (E_RNA) where: Base-Base interactions energy: -529.737 where: short stacking energy: -260.337 Base-Backbone interact. energy: 0.629 local terms energy: -296.956472 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -780.764712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.764712 (E_RNA) where: Base-Base interactions energy: -519.610 where: short stacking energy: -220.147 Base-Backbone interact. energy: -0.120 local terms energy: -261.034858 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -755.180617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.180617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.180617 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -209.750 Base-Backbone interact. energy: 0.413 local terms energy: -249.472419 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.050000 Total energy: -642.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.626509 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.093 local terms energy: -224.658257 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340978 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.804 local terms energy: -212.435631 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.150000 Total energy: -488.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206216 (E_RNA) where: Base-Base interactions energy: -289.129 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.619 local terms energy: -198.584210 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -366.073018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073018 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -95.524 Base-Backbone interact. energy: 0.362 local terms energy: -180.041920 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -292.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.708065 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.692 local terms energy: -151.806455 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: 10.592 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.300000 Total energy: -247.848751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.848751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.848751 (E_RNA) where: Base-Base interactions energy: -90.508 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.718 local terms energy: -156.934209 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: 5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -239.162285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162285 (E_RNA) where: Base-Base interactions energy: -95.302 where: short stacking energy: -79.562 Base-Backbone interact. energy: 4.979 local terms energy: -148.838963 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 0.900000 Total energy: -802.790252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.790252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.790252 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -249.060 Base-Backbone interact. energy: -0.020 local terms energy: -284.232155 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -794.160303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.160303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.160303 (E_RNA) where: Base-Base interactions energy: -519.457 where: short stacking energy: -226.387 Base-Backbone interact. energy: -0.994 local terms energy: -273.709162 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -68.739 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -57.608 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -747.275835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.275835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.275835 (E_RNA) where: Base-Base interactions energy: -484.919 where: short stacking energy: -215.632 Base-Backbone interact. energy: -0.327 local terms energy: -262.029887 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -638.134523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.134523 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.507 local terms energy: -231.466587 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.248667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248667 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.951 local terms energy: -220.988005 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -491.460361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460361 (E_RNA) where: Base-Base interactions energy: -292.132 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.878 local terms energy: -198.450540 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.200000 Total energy: -353.627380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.627380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.627380 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -101.899 Base-Backbone interact. energy: -0.387 local terms energy: -186.290142 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.250000 Total energy: -251.167192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167192 (E_RNA) where: Base-Base interactions energy: -83.029 where: short stacking energy: -54.892 Base-Backbone interact. energy: 1.717 local terms energy: -169.855277 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: 16.765 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.300000 Total energy: -249.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.821802 (E_RNA) where: Base-Base interactions energy: -80.049 where: short stacking energy: -80.049 Base-Backbone interact. energy: 0.097 local terms energy: -169.868859 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.350000 Total energy: -214.386616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.386616 (E_RNA) where: Base-Base interactions energy: -62.665 where: short stacking energy: -47.171 Base-Backbone interact. energy: 9.103 local terms energy: -160.824048 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: 9.432 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 0.900000 Total energy: -792.394033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.394033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.394033 (E_RNA) where: Base-Base interactions energy: -497.834 where: short stacking energy: -237.495 Base-Backbone interact. energy: -1.250 local terms energy: -293.886906 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -772.011184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.011184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.011184 (E_RNA) where: Base-Base interactions energy: -503.653 where: short stacking energy: -229.507 Base-Backbone interact. energy: 0.022 local terms energy: -268.379234 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -735.474993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.474993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.474993 (E_RNA) where: Base-Base interactions energy: -488.699 where: short stacking energy: -198.257 Base-Backbone interact. energy: 2.488 local terms energy: -249.263269 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -645.427181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.427181 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -181.722 Base-Backbone interact. energy: -2.520 local terms energy: -231.671340 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.100000 Total energy: -540.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548985 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -171.481 Base-Backbone interact. energy: -1.159 local terms energy: -204.610602 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -510.691554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691554 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.507 local terms energy: -209.608954 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.200000 Total energy: -274.955110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955110 (E_RNA) where: Base-Base interactions energy: -100.411 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.661 local terms energy: -174.060288 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -319.643075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643075 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -111.483 Base-Backbone interact. energy: 1.471 local terms energy: -159.798139 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.300000 Total energy: -257.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.641594 (E_RNA) where: Base-Base interactions energy: -111.766 where: short stacking energy: -76.084 Base-Backbone interact. energy: 7.319 local terms energy: -153.195399 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: 4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -234.018457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.018457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.018457 (E_RNA) where: Base-Base interactions energy: -81.675 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.617 local terms energy: -151.726387 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: 11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -780.920560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.920560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.920560 (E_RNA) where: Base-Base interactions energy: -516.457 where: short stacking energy: -258.396 Base-Backbone interact. energy: -2.227 local terms energy: -265.636155 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -767.530292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.530292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530292 (E_RNA) where: Base-Base interactions energy: -501.214 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.855 local terms energy: -265.461090 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -729.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.987397 (E_RNA) where: Base-Base interactions energy: -486.891 where: short stacking energy: -193.313 Base-Backbone interact. energy: -0.697 local terms energy: -242.399633 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -692.050863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.050863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.050863 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -194.138 Base-Backbone interact. energy: -0.962 local terms energy: -254.007497 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -566.657883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657883 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.502 local terms energy: -232.457592 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -488.074024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.074024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074024 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -131.301 Base-Backbone interact. energy: 2.151 local terms energy: -201.071457 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.200000 Total energy: -294.960834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.960834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.960834 (E_RNA) where: Base-Base interactions energy: -112.095 where: short stacking energy: -91.583 Base-Backbone interact. energy: -1.150 local terms energy: -181.716361 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: 4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -330.797072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.797072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.797072 (E_RNA) where: Base-Base interactions energy: -140.912 where: short stacking energy: -92.035 Base-Backbone interact. energy: -1.301 local terms energy: -188.584713 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.300000 Total energy: -279.510809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.510809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.510809 (E_RNA) where: Base-Base interactions energy: -113.899 where: short stacking energy: -82.036 Base-Backbone interact. energy: 1.222 local terms energy: -166.834297 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.350000 Total energy: -244.682078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.682078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.682078 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -61.901 Base-Backbone interact. energy: 0.641 local terms energy: -163.284693 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -784.041235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.041235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.041235 (E_RNA) where: Base-Base interactions energy: -511.073 where: short stacking energy: -242.106 Base-Backbone interact. energy: -0.400 local terms energy: -272.568078 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 0.950000 Total energy: -765.706564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.706564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.706564 (E_RNA) where: Base-Base interactions energy: -504.564 where: short stacking energy: -223.730 Base-Backbone interact. energy: -0.556 local terms energy: -260.586861 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -745.280607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.280607 (E_RNA) where: Base-Base interactions energy: -482.085 where: short stacking energy: -212.928 Base-Backbone interact. energy: -0.247 local terms energy: -262.949222 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.050000 Total energy: -708.688340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.688340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.688340 (E_RNA) where: Base-Base interactions energy: -456.783 where: short stacking energy: -221.818 Base-Backbone interact. energy: -0.200 local terms energy: -251.704746 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -563.369887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.369887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369887 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.512 local terms energy: -239.802273 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -534.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599089 (E_RNA) where: Base-Base interactions energy: -331.640 where: short stacking energy: -152.620 Base-Backbone interact. energy: 0.079 local terms energy: -203.038519 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.200000 Total energy: -327.412021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.412021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.412021 (E_RNA) where: Base-Base interactions energy: -140.037 where: short stacking energy: -95.062 Base-Backbone interact. energy: -1.322 local terms energy: -186.053377 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -269.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.851531 (E_RNA) where: Base-Base interactions energy: -106.998 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.931 local terms energy: -161.922598 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -298.752524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.752524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.752524 (E_RNA) where: Base-Base interactions energy: -122.968 where: short stacking energy: -83.297 Base-Backbone interact. energy: 0.081 local terms energy: -175.865538 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -10.919 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -211.945291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.945291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.945291 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.717 local terms energy: -135.397348 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -797.857734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.857734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.857734 (E_RNA) where: Base-Base interactions energy: -508.674 where: short stacking energy: -245.412 Base-Backbone interact. energy: -0.758 local terms energy: -288.425727 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 0.950000 Total energy: -789.710393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710393 (E_RNA) where: Base-Base interactions energy: -519.416 where: short stacking energy: -241.895 Base-Backbone interact. energy: 0.802 local terms energy: -271.096497 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -734.462457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.462457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.462457 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -200.917 Base-Backbone interact. energy: -1.533 local terms energy: -259.987378 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -661.846289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.846289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.846289 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -199.180 Base-Backbone interact. energy: -0.117 local terms energy: -221.411913 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 1.100000 Total energy: -540.493637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493637 (E_RNA) where: Base-Base interactions energy: -326.701 where: short stacking energy: -158.996 Base-Backbone interact. energy: -3.329 local terms energy: -210.462959 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -28.781 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -518.585124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585124 (E_RNA) where: Base-Base interactions energy: -295.721 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.401 local terms energy: -222.463588 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -322.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.428276 (E_RNA) where: Base-Base interactions energy: -158.420 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.911 local terms energy: -163.096883 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 1.250000 Total energy: -321.035256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.035256 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.007 local terms energy: -172.304131 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -255.628682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.628682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628682 (E_RNA) where: Base-Base interactions energy: -67.863 where: short stacking energy: -66.639 Base-Backbone interact. energy: 0.783 local terms energy: -188.548678 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -234.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.380446 (E_RNA) where: Base-Base interactions energy: -85.005 where: short stacking energy: -73.321 Base-Backbone interact. energy: 3.549 local terms energy: -152.924422 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -825.832422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.832422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.832422 (E_RNA) where: Base-Base interactions energy: -552.291 where: short stacking energy: -268.539 Base-Backbone interact. energy: -2.036 local terms energy: -272.631268 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -70.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -781.718135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.718135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.718135 (E_RNA) where: Base-Base interactions energy: -504.493 where: short stacking energy: -236.749 Base-Backbone interact. energy: -0.639 local terms energy: -276.586002 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -748.222413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.222413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.222413 (E_RNA) where: Base-Base interactions energy: -487.313 where: short stacking energy: -205.384 Base-Backbone interact. energy: -1.998 local terms energy: -258.912030 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -630.088348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.088348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.088348 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.721 local terms energy: -232.070444 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.100000 Total energy: -550.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444378 (E_RNA) where: Base-Base interactions energy: -323.733 where: short stacking energy: -192.406 Base-Backbone interact. energy: 0.786 local terms energy: -227.497064 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.150000 Total energy: -510.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221912 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -146.115 Base-Backbone interact. energy: 0.178 local terms energy: -183.221074 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -348.923424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.923424 (E_RNA) where: Base-Base interactions energy: -159.994 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.444 local terms energy: -188.485448 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -320.851593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.851593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.851593 (E_RNA) where: Base-Base interactions energy: -141.316 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.285 local terms energy: -179.250680 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -238.455110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.455110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.455110 (E_RNA) where: Base-Base interactions energy: -116.975 where: short stacking energy: -91.823 Base-Backbone interact. energy: 6.396 local terms energy: -129.062747 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -223.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.937851 (E_RNA) where: Base-Base interactions energy: -81.933 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.549 local terms energy: -141.456655 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: 10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -802.728435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.728435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.728435 (E_RNA) where: Base-Base interactions energy: -523.219 where: short stacking energy: -253.132 Base-Backbone interact. energy: -1.671 local terms energy: -277.837856 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.950000 Total energy: -783.017831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.017831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.017831 (E_RNA) where: Base-Base interactions energy: -513.571 where: short stacking energy: -233.158 Base-Backbone interact. energy: 0.131 local terms energy: -269.577289 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -741.160977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.160977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.160977 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -223.700 Base-Backbone interact. energy: -0.167 local terms energy: -255.959719 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -641.367453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.367453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.367453 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -191.525 Base-Backbone interact. energy: -1.029 local terms energy: -226.622762 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -541.719306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.719306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719306 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -192.594 Base-Backbone interact. energy: 0.180 local terms energy: -218.876188 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -528.617354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617354 (E_RNA) where: Base-Base interactions energy: -324.082 where: short stacking energy: -163.452 Base-Backbone interact. energy: 2.276 local terms energy: -206.812112 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -343.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.394482 (E_RNA) where: Base-Base interactions energy: -167.778 where: short stacking energy: -105.361 Base-Backbone interact. energy: 0.613 local terms energy: -176.242250 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -304.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.810419 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -90.067 Base-Backbone interact. energy: 0.489 local terms energy: -190.959063 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -222.816347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.816347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.816347 (E_RNA) where: Base-Base interactions energy: -67.183 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.661 local terms energy: -154.972714 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: 6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -234.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.961421 (E_RNA) where: Base-Base interactions energy: -72.997 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.539 local terms energy: -161.425986 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: 8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -802.166663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.166663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.166663 (E_RNA) where: Base-Base interactions energy: -515.289 where: short stacking energy: -248.040 Base-Backbone interact. energy: -0.386 local terms energy: -286.490934 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -774.939874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.939874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.939874 (E_RNA) where: Base-Base interactions energy: -494.013 where: short stacking energy: -224.510 Base-Backbone interact. energy: -0.408 local terms energy: -280.519103 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -733.838437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.838437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.838437 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.669 local terms energy: -241.862869 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -702.636327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.636327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.636327 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -218.042 Base-Backbone interact. energy: -0.156 local terms energy: -257.852219 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.100000 Total energy: -570.761508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761508 (E_RNA) where: Base-Base interactions energy: -351.975 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.762 local terms energy: -218.024464 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.150000 Total energy: -529.873338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.873338 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.347 local terms energy: -220.588109 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.200000 Total energy: -347.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.784835 (E_RNA) where: Base-Base interactions energy: -187.182 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.151 local terms energy: -160.451622 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -6.486 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -270.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.712009 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.505 local terms energy: -158.394959 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -232.931444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.931444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.931444 (E_RNA) where: Base-Base interactions energy: -59.454 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.568 local terms energy: -172.909532 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 6.865 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.350000 Total energy: -212.450115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.450115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.450115 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.321 local terms energy: -143.563667 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: 7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -791.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.599066 (E_RNA) where: Base-Base interactions energy: -521.303 where: short stacking energy: -247.577 Base-Backbone interact. energy: -1.062 local terms energy: -269.282825 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -777.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.826412 (E_RNA) where: Base-Base interactions energy: -522.044 where: short stacking energy: -232.184 Base-Backbone interact. energy: -0.532 local terms energy: -255.250257 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.000000 Total energy: -705.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.125282 (E_RNA) where: Base-Base interactions energy: -464.388 where: short stacking energy: -219.331 Base-Backbone interact. energy: 3.140 local terms energy: -244.114722 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.315083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315083 (E_RNA) where: Base-Base interactions energy: -341.039 where: short stacking energy: -184.917 Base-Backbone interact. energy: -0.540 local terms energy: -230.735872 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.100000 Total energy: -610.930742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.930742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930742 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -192.454 Base-Backbone interact. energy: -0.609 local terms energy: -217.073043 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.150000 Total energy: -526.328129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.328129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328129 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.240 local terms energy: -209.626805 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -359.624497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624497 (E_RNA) where: Base-Base interactions energy: -184.935 where: short stacking energy: -127.535 Base-Backbone interact. energy: 1.144 local terms energy: -176.801580 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -260.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.822874 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -89.890 Base-Backbone interact. energy: 0.550 local terms energy: -162.822999 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -249.196184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.196184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.196184 (E_RNA) where: Base-Base interactions energy: -89.031 where: short stacking energy: -86.109 Base-Backbone interact. energy: -0.139 local terms energy: -160.026200 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -215.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254427 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.629 local terms energy: -149.320260 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: 15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -805.860661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.860661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.860661 (E_RNA) where: Base-Base interactions energy: -538.867 where: short stacking energy: -238.738 Base-Backbone interact. energy: -1.204 local terms energy: -265.790354 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 0.950000 Total energy: -786.303007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.303007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.303007 (E_RNA) where: Base-Base interactions energy: -518.925 where: short stacking energy: -252.238 Base-Backbone interact. energy: -1.772 local terms energy: -265.605772 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -71.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -736.968758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.968758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.968758 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -214.180 Base-Backbone interact. energy: -0.564 local terms energy: -255.644165 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -65.603 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918579 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -199.174 Base-Backbone interact. energy: -0.278 local terms energy: -245.059642 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -624.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.566804 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -189.436 Base-Backbone interact. energy: -0.283 local terms energy: -227.511292 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -506.508880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508880 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -154.443 Base-Backbone interact. energy: -1.739 local terms energy: -202.785441 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -335.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703373 (E_RNA) where: Base-Base interactions energy: -159.842 where: short stacking energy: -89.832 Base-Backbone interact. energy: -1.229 local terms energy: -174.631766 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -248.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409665 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -79.384 Base-Backbone interact. energy: -0.429 local terms energy: -163.868172 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -239.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.665055 (E_RNA) where: Base-Base interactions energy: -82.286 where: short stacking energy: -63.904 Base-Backbone interact. energy: -1.326 local terms energy: -156.524441 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -231.840793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.840793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.840793 (E_RNA) where: Base-Base interactions energy: -83.777 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.830 local terms energy: -147.233998 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -825.251365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.251365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.251365 (E_RNA) where: Base-Base interactions energy: -559.596 where: short stacking energy: -258.097 Base-Backbone interact. energy: -2.164 local terms energy: -263.491526 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 0.950000 Total energy: -770.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.683263 (E_RNA) where: Base-Base interactions energy: -512.803 where: short stacking energy: -250.990 Base-Backbone interact. energy: -1.074 local terms energy: -256.805718 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.000000 Total energy: -720.880006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.880006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.880006 (E_RNA) where: Base-Base interactions energy: -461.951 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.150 local terms energy: -258.779068 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.050000 Total energy: -637.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.397205 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -201.260 Base-Backbone interact. energy: -1.148 local terms energy: -226.692110 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.100000 Total energy: -549.822201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822201 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -149.602 Base-Backbone interact. energy: 0.834 local terms energy: -223.107730 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -498.871792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.871792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.871792 (E_RNA) where: Base-Base interactions energy: -280.764 where: short stacking energy: -142.322 Base-Backbone interact. energy: -1.657 local terms energy: -216.450884 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -380.708405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.708405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.708405 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -98.172 Base-Backbone interact. energy: 0.233 local terms energy: -190.929240 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.250000 Total energy: -269.094367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.094367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.094367 (E_RNA) where: Base-Base interactions energy: -96.975 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.794 local terms energy: -171.324695 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.300000 Total energy: -233.522718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.522718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.522718 (E_RNA) where: Base-Base interactions energy: -85.718 where: short stacking energy: -81.299 Base-Backbone interact. energy: 0.830 local terms energy: -150.737487 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: 9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -237.539304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.539304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.539304 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -54.192 Base-Backbone interact. energy: -2.350 local terms energy: -160.751161 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -819.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.410821 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -239.732 Base-Backbone interact. energy: -1.236 local terms energy: -276.021000 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 0.950000 Total energy: -766.573243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.573243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.573243 (E_RNA) where: Base-Base interactions energy: -518.291 where: short stacking energy: -234.552 Base-Backbone interact. energy: 2.289 local terms energy: -251.849382 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -711.452973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.452973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.452973 (E_RNA) where: Base-Base interactions energy: -459.993 where: short stacking energy: -217.691 Base-Backbone interact. energy: -0.401 local terms energy: -251.058844 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.050000 Total energy: -639.523523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.523523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.523523 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -194.040 Base-Backbone interact. energy: -0.438 local terms energy: -223.973888 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -537.663542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663542 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -173.939 Base-Backbone interact. energy: -1.668 local terms energy: -236.446212 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -494.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.268416 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.020 local terms energy: -191.943982 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -402.120137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.120137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.120137 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -127.662 Base-Backbone interact. energy: -1.701 local terms energy: -172.610315 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -277.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.560166 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.735 local terms energy: -160.587225 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: 6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -241.142669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.142669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.142669 (E_RNA) where: Base-Base interactions energy: -96.299 where: short stacking energy: -80.344 Base-Backbone interact. energy: 0.804 local terms energy: -145.647955 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.350000 Total energy: -223.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.451837 (E_RNA) where: Base-Base interactions energy: -68.175 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.859 local terms energy: -154.418322 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -807.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.763361 (E_RNA) where: Base-Base interactions energy: -537.556 where: short stacking energy: -244.071 Base-Backbone interact. energy: -1.666 local terms energy: -268.889925 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -763.061215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.061215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.061215 (E_RNA) where: Base-Base interactions energy: -484.548 where: short stacking energy: -221.806 Base-Backbone interact. energy: 1.653 local terms energy: -280.165820 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -60.954 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -716.500429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.500429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.500429 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.273 local terms energy: -269.314436 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -657.355420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.355420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.355420 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -189.779 Base-Backbone interact. energy: -1.425 local terms energy: -231.133023 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.100000 Total energy: -549.665508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665508 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -168.497 Base-Backbone interact. energy: 1.345 local terms energy: -227.665958 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -528.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.672219 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.697 local terms energy: -219.578223 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -420.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.351981 (E_RNA) where: Base-Base interactions energy: -242.128 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.222 local terms energy: -178.499644 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -261.993802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993802 (E_RNA) where: Base-Base interactions energy: -78.315 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.439 local terms energy: -183.240048 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.300000 Total energy: -263.914480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914480 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -88.200 Base-Backbone interact. energy: -0.873 local terms energy: -166.749570 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -237.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.508451 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.680 local terms energy: -162.943400 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -801.010901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.010901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.010901 (E_RNA) where: Base-Base interactions energy: -520.958 where: short stacking energy: -217.006 Base-Backbone interact. energy: -2.386 local terms energy: -277.666518 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -760.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.266187 (E_RNA) where: Base-Base interactions energy: -497.943 where: short stacking energy: -235.886 Base-Backbone interact. energy: -0.172 local terms energy: -262.319331 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -724.958190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958190 (E_RNA) where: Base-Base interactions energy: -473.725 where: short stacking energy: -235.058 Base-Backbone interact. energy: -1.018 local terms energy: -250.214379 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -662.939468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.939468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.939468 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -207.700 Base-Backbone interact. energy: -1.016 local terms energy: -222.836810 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -579.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650465 (E_RNA) where: Base-Base interactions energy: -339.236 where: short stacking energy: -184.444 Base-Backbone interact. energy: 0.727 local terms energy: -241.141366 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -509.441498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441498 (E_RNA) where: Base-Base interactions energy: -297.755 where: short stacking energy: -147.468 Base-Backbone interact. energy: -0.438 local terms energy: -211.248653 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -29.351 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -414.778744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.778744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.778744 (E_RNA) where: Base-Base interactions energy: -211.076 where: short stacking energy: -114.411 Base-Backbone interact. energy: -2.174 local terms energy: -201.811522 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -250.793395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.793395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.793395 (E_RNA) where: Base-Base interactions energy: -90.714 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.325 local terms energy: -159.753824 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -17.523 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -253.096195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.096195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096195 (E_RNA) where: Base-Base interactions energy: -104.316 where: short stacking energy: -77.106 Base-Backbone interact. energy: 3.048 local terms energy: -154.945747 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -231.208857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.208857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208857 (E_RNA) where: Base-Base interactions energy: -91.344 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.413 local terms energy: -139.541219 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: 13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -785.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.831728 (E_RNA) where: Base-Base interactions energy: -499.520 where: short stacking energy: -253.996 Base-Backbone interact. energy: -0.510 local terms energy: -285.847520 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -756.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.802171 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -222.240 Base-Backbone interact. energy: -0.579 local terms energy: -268.433408 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.000000 Total energy: -739.942099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.942099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.942099 (E_RNA) where: Base-Base interactions energy: -492.298 where: short stacking energy: -225.732 Base-Backbone interact. energy: -1.353 local terms energy: -246.291931 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -683.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.806054 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -206.910 Base-Backbone interact. energy: -0.232 local terms energy: -249.483549 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.100000 Total energy: -572.032075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032075 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -185.813 Base-Backbone interact. energy: -0.148 local terms energy: -223.278413 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.150000 Total energy: -500.579493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579493 (E_RNA) where: Base-Base interactions energy: -286.014 where: short stacking energy: -166.952 Base-Backbone interact. energy: 0.438 local terms energy: -216.447800 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -424.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.243968 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.001 local terms energy: -163.485353 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -242.219967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.219967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219967 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -70.195 Base-Backbone interact. energy: 1.719 local terms energy: -167.964026 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: 5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -250.662458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.662458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.662458 (E_RNA) where: Base-Base interactions energy: -86.565 where: short stacking energy: -65.513 Base-Backbone interact. energy: 3.543 local terms energy: -167.778710 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -228.943676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.943676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.943676 (E_RNA) where: Base-Base interactions energy: -82.188 where: short stacking energy: -75.685 Base-Backbone interact. energy: -1.125 local terms energy: -145.630536 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: 14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -790.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.194751 (E_RNA) where: Base-Base interactions energy: -520.342 where: short stacking energy: -253.686 Base-Backbone interact. energy: 1.890 local terms energy: -272.528779 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -739.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.381884 (E_RNA) where: Base-Base interactions energy: -467.652 where: short stacking energy: -223.577 Base-Backbone interact. energy: 0.005 local terms energy: -271.734041 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.000000 Total energy: -733.935915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.935915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.935915 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -216.802 Base-Backbone interact. energy: 0.170 local terms energy: -242.283510 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -652.844796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.844796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.844796 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.703 local terms energy: -229.983140 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -556.785897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785897 (E_RNA) where: Base-Base interactions energy: -328.929 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.168 local terms energy: -227.688245 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.150000 Total energy: -537.731618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731618 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.543 local terms energy: -216.970438 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.200000 Total energy: -422.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.317752 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -128.779 Base-Backbone interact. energy: -2.456 local terms energy: -184.214125 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -255.663473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.663473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.663473 (E_RNA) where: Base-Base interactions energy: -80.168 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.827 local terms energy: -174.668802 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -250.889810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.889810 (E_RNA) where: Base-Base interactions energy: -84.135 where: short stacking energy: -76.916 Base-Backbone interact. energy: 0.203 local terms energy: -166.958311 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.350000 Total energy: -221.850179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.850179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.850179 (E_RNA) where: Base-Base interactions energy: -83.462 where: short stacking energy: -55.511 Base-Backbone interact. energy: 1.365 local terms energy: -139.753420 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: 12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -777.229324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.229324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.229324 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -247.197 Base-Backbone interact. energy: -0.611 local terms energy: -266.850109 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -743.237562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.237562 (E_RNA) where: Base-Base interactions energy: -482.692 where: short stacking energy: -227.829 Base-Backbone interact. energy: -1.995 local terms energy: -258.596717 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -722.714551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.714551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.714551 (E_RNA) where: Base-Base interactions energy: -455.196 where: short stacking energy: -222.849 Base-Backbone interact. energy: -0.953 local terms energy: -266.565656 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -637.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888948 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -174.581 Base-Backbone interact. energy: -1.310 local terms energy: -238.013577 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.100000 Total energy: -610.567224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.567224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567224 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -189.239 Base-Backbone interact. energy: -0.560 local terms energy: -209.207347 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -518.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.332289 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -159.597 Base-Backbone interact. energy: -1.383 local terms energy: -192.638305 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.200000 Total energy: -437.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.294280 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -133.403 Base-Backbone interact. energy: -1.077 local terms energy: -200.821263 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -260.295680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.295680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.295680 (E_RNA) where: Base-Base interactions energy: -97.542 where: short stacking energy: -79.660 Base-Backbone interact. energy: 2.199 local terms energy: -165.297995 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -220.991221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.991221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.991221 (E_RNA) where: Base-Base interactions energy: -75.246 where: short stacking energy: -71.309 Base-Backbone interact. energy: 0.494 local terms energy: -146.239321 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.350000 Total energy: -219.798011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798011 (E_RNA) where: Base-Base interactions energy: -61.481 where: short stacking energy: -53.958 Base-Backbone interact. energy: 0.943 local terms energy: -159.740356 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: 6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -768.316394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.316394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.316394 (E_RNA) where: Base-Base interactions energy: -500.345 where: short stacking energy: -243.281 Base-Backbone interact. energy: -2.556 local terms energy: -266.027415 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -762.315333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.315333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.315333 (E_RNA) where: Base-Base interactions energy: -491.260 where: short stacking energy: -232.043 Base-Backbone interact. energy: 0.073 local terms energy: -271.128937 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.000000 Total energy: -738.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.994465 (E_RNA) where: Base-Base interactions energy: -468.556 where: short stacking energy: -230.722 Base-Backbone interact. energy: -0.760 local terms energy: -269.677593 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -664.404038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.404038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.404038 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -197.806 Base-Backbone interact. energy: -0.684 local terms energy: -248.217707 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -599.671008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671008 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -181.454 Base-Backbone interact. energy: 0.132 local terms energy: -224.615326 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.150000 Total energy: -506.464113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464113 (E_RNA) where: Base-Base interactions energy: -298.725 where: short stacking energy: -151.422 Base-Backbone interact. energy: 1.324 local terms energy: -209.063539 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -399.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.463517 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -122.222 Base-Backbone interact. energy: -1.015 local terms energy: -192.079736 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.250000 Total energy: -271.589427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.589427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589427 (E_RNA) where: Base-Base interactions energy: -116.966 where: short stacking energy: -84.740 Base-Backbone interact. energy: 1.510 local terms energy: -156.133770 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.300000 Total energy: -241.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.738434 (E_RNA) where: Base-Base interactions energy: -89.384 where: short stacking energy: -74.605 Base-Backbone interact. energy: 1.389 local terms energy: -154.093303 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: 10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -229.875335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.875335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.875335 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -66.498 Base-Backbone interact. energy: 0.074 local terms energy: -146.637130 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -767.831095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.831095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.831095 (E_RNA) where: Base-Base interactions energy: -508.759 where: short stacking energy: -218.785 Base-Backbone interact. energy: 1.139 local terms energy: -260.211704 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -754.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.880020 (E_RNA) where: Base-Base interactions energy: -480.726 where: short stacking energy: -241.938 Base-Backbone interact. energy: -0.145 local terms energy: -274.009187 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.000000 Total energy: -723.550906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.550906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.550906 (E_RNA) where: Base-Base interactions energy: -467.105 where: short stacking energy: -228.482 Base-Backbone interact. energy: -1.543 local terms energy: -254.903008 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.050000 Total energy: -641.452744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.452744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.452744 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -203.816 Base-Backbone interact. energy: 2.514 local terms energy: -243.075170 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -633.331658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.331658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.331658 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -190.742 Base-Backbone interact. energy: -0.406 local terms energy: -232.765111 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.150000 Total energy: -515.123843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123843 (E_RNA) where: Base-Base interactions energy: -309.306 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.435 local terms energy: -205.383387 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -405.235337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.235337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.235337 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -118.700 Base-Backbone interact. energy: 1.314 local terms energy: -179.161982 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -259.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.623468 (E_RNA) where: Base-Base interactions energy: -90.947 where: short stacking energy: -75.571 Base-Backbone interact. energy: 3.859 local terms energy: -172.665668 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -258.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.470519 (E_RNA) where: Base-Base interactions energy: -102.643 where: short stacking energy: -97.139 Base-Backbone interact. energy: 0.507 local terms energy: -156.741336 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -231.967686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.967686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.967686 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -59.698 Base-Backbone interact. energy: -1.033 local terms energy: -137.228704 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: 12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -785.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.371719 (E_RNA) where: Base-Base interactions energy: -503.947 where: short stacking energy: -219.891 Base-Backbone interact. energy: -3.314 local terms energy: -278.110474 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 0.950000 Total energy: -746.243599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.243599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.243599 (E_RNA) where: Base-Base interactions energy: -470.691 where: short stacking energy: -225.082 Base-Backbone interact. energy: -0.215 local terms energy: -275.338320 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.000000 Total energy: -723.250699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.250699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.250699 (E_RNA) where: Base-Base interactions energy: -452.446 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.135 local terms energy: -270.669931 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.050000 Total energy: -692.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.849268 (E_RNA) where: Base-Base interactions energy: -453.206 where: short stacking energy: -197.674 Base-Backbone interact. energy: 0.069 local terms energy: -239.712307 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.100000 Total energy: -622.140725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140725 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -185.642 Base-Backbone interact. energy: -1.428 local terms energy: -241.927495 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.150000 Total energy: -537.884306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.884306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884306 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.416 local terms energy: -219.722785 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -391.619540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619540 (E_RNA) where: Base-Base interactions energy: -203.854 where: short stacking energy: -116.280 Base-Backbone interact. energy: 1.915 local terms energy: -189.680779 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -254.458904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458904 (E_RNA) where: Base-Base interactions energy: -81.410 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.955 local terms energy: -172.093478 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -279.249175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.249175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.249175 (E_RNA) where: Base-Base interactions energy: -104.702 where: short stacking energy: -99.648 Base-Backbone interact. energy: 0.768 local terms energy: -175.315302 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.350000 Total energy: -231.433832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.433832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.433832 (E_RNA) where: Base-Base interactions energy: -81.546 where: short stacking energy: -74.391 Base-Backbone interact. energy: -1.494 local terms energy: -149.087117 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -772.307035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.307035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.307035 (E_RNA) where: Base-Base interactions energy: -499.195 where: short stacking energy: -218.729 Base-Backbone interact. energy: -0.131 local terms energy: -272.980463 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -745.469226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.469226 (E_RNA) where: Base-Base interactions energy: -494.553 where: short stacking energy: -216.945 Base-Backbone interact. energy: -0.612 local terms energy: -250.303745 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -719.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.130591 (E_RNA) where: Base-Base interactions energy: -454.111 where: short stacking energy: -218.313 Base-Backbone interact. energy: -0.752 local terms energy: -264.268402 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.050000 Total energy: -669.660631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.660631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.660631 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -187.405 Base-Backbone interact. energy: -2.132 local terms energy: -227.802157 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -641.411878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.411878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411878 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -210.443 Base-Backbone interact. energy: -0.343 local terms energy: -237.790331 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -468.853472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.853472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853472 (E_RNA) where: Base-Base interactions energy: -271.517 where: short stacking energy: -134.090 Base-Backbone interact. energy: 7.060 local terms energy: -204.936859 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -431.338748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.338748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338748 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.169 local terms energy: -201.864984 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -257.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786292 (E_RNA) where: Base-Base interactions energy: -85.910 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.431 local terms energy: -173.888941 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -246.387605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.387605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.387605 (E_RNA) where: Base-Base interactions energy: -93.569 where: short stacking energy: -73.504 Base-Backbone interact. energy: -1.440 local terms energy: -152.530223 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -220.026238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.026238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026238 (E_RNA) where: Base-Base interactions energy: -81.556 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.688 local terms energy: -137.781964 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -768.814001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.814001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.814001 (E_RNA) where: Base-Base interactions energy: -504.315 where: short stacking energy: -227.363 Base-Backbone interact. energy: -0.540 local terms energy: -263.958450 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -59.589 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -747.085985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.085985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.085985 (E_RNA) where: Base-Base interactions energy: -494.502 where: short stacking energy: -221.043 Base-Backbone interact. energy: -0.955 local terms energy: -251.629575 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.000000 Total energy: -726.573464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.573464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.573464 (E_RNA) where: Base-Base interactions energy: -467.794 where: short stacking energy: -234.011 Base-Backbone interact. energy: 1.775 local terms energy: -260.554966 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.050000 Total energy: -659.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.451302 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.227 local terms energy: -241.354585 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.100000 Total energy: -584.567486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567486 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -163.963 Base-Backbone interact. energy: 0.786 local terms energy: -224.380272 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.150000 Total energy: -521.949880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949880 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -166.918 Base-Backbone interact. energy: 2.534 local terms energy: -217.192852 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -421.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.153550 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -111.129 Base-Backbone interact. energy: -2.050 local terms energy: -180.968195 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -241.780776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.780776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.780776 (E_RNA) where: Base-Base interactions energy: -84.592 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.585 local terms energy: -156.604232 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -247.406094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406094 (E_RNA) where: Base-Base interactions energy: -95.789 where: short stacking energy: -70.712 Base-Backbone interact. energy: -3.698 local terms energy: -147.918997 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.350000 Total energy: -236.803822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.803822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.803822 (E_RNA) where: Base-Base interactions energy: -69.046 where: short stacking energy: -50.768 Base-Backbone interact. energy: 0.939 local terms energy: -168.871461 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -773.537116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.537116 (E_RNA) where: Base-Base interactions energy: -494.036 where: short stacking energy: -223.872 Base-Backbone interact. energy: -0.319 local terms energy: -279.182028 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 0.950000 Total energy: -762.319620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.319620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.319620 (E_RNA) where: Base-Base interactions energy: -499.542 where: short stacking energy: -237.016 Base-Backbone interact. energy: -0.356 local terms energy: -262.421256 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -734.820971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.820971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.820971 (E_RNA) where: Base-Base interactions energy: -485.924 where: short stacking energy: -205.377 Base-Backbone interact. energy: -1.767 local terms energy: -247.129719 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -680.666502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.666502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.666502 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -180.948 Base-Backbone interact. energy: -1.333 local terms energy: -236.479790 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -44.896 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -605.104757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104757 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -195.254 Base-Backbone interact. energy: -0.493 local terms energy: -225.772006 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -501.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.774413 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -146.252 Base-Backbone interact. energy: -1.452 local terms energy: -196.421480 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -409.061242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.061242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.061242 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -115.547 Base-Backbone interact. energy: 0.154 local terms energy: -185.137873 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -296.764958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.764958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.764958 (E_RNA) where: Base-Base interactions energy: -127.534 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.697 local terms energy: -169.145697 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -244.744496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.744496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.744496 (E_RNA) where: Base-Base interactions energy: -88.862 where: short stacking energy: -79.139 Base-Backbone interact. energy: -1.879 local terms energy: -154.003263 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: 8.006 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 1.350000 Total energy: -230.635261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.635261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.635261 (E_RNA) where: Base-Base interactions energy: -76.721 where: short stacking energy: -71.036 Base-Backbone interact. energy: -1.757 local terms energy: -152.156661 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: 8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -794.241044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241044 (E_RNA) where: Base-Base interactions energy: -534.115 where: short stacking energy: -250.016 Base-Backbone interact. energy: -0.696 local terms energy: -259.430804 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 0.950000 Total energy: -725.616585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.616585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.616585 (E_RNA) where: Base-Base interactions energy: -473.309 where: short stacking energy: -226.473 Base-Backbone interact. energy: -2.045 local terms energy: -250.262428 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -752.920295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.920295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.920295 (E_RNA) where: Base-Base interactions energy: -514.775 where: short stacking energy: -242.630 Base-Backbone interact. energy: -0.647 local terms energy: -237.905534 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -629.021950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.021950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.021950 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -169.670 Base-Backbone interact. energy: 0.044 local terms energy: -237.938738 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.961323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961323 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.857 local terms energy: -211.246082 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -515.233021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233021 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -161.926 Base-Backbone interact. energy: 0.195 local terms energy: -219.759271 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -415.267754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.267754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.267754 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -115.912 Base-Backbone interact. energy: 1.261 local terms energy: -195.369683 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -340.925758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.925758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925758 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -104.429 Base-Backbone interact. energy: 0.782 local terms energy: -185.969841 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -232.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.017735 (E_RNA) where: Base-Base interactions energy: -75.862 where: short stacking energy: -65.789 Base-Backbone interact. energy: -1.160 local terms energy: -154.995995 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -208.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.178121 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.997 local terms energy: -146.887201 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: 19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -841.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.263432 (E_RNA) where: Base-Base interactions energy: -555.399 where: short stacking energy: -245.560 Base-Backbone interact. energy: -0.648 local terms energy: -285.215908 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 0.950000 Total energy: -764.537537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.537537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.537537 (E_RNA) where: Base-Base interactions energy: -496.614 where: short stacking energy: -228.619 Base-Backbone interact. energy: -1.215 local terms energy: -266.709176 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -684.870864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.870864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.870864 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -221.487 Base-Backbone interact. energy: 0.302 local terms energy: -235.721860 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.050000 Total energy: -641.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.620773 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.328 local terms energy: -225.077276 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.100000 Total energy: -591.711854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711854 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.365 local terms energy: -203.684878 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.150000 Total energy: -491.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.821822 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -140.913 Base-Backbone interact. energy: 1.268 local terms energy: -207.997630 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -436.120880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.120880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.120880 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -119.220 Base-Backbone interact. energy: 0.271 local terms energy: -199.192736 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.250000 Total energy: -270.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.745776 (E_RNA) where: Base-Base interactions energy: -90.053 where: short stacking energy: -89.143 Base-Backbone interact. energy: -1.022 local terms energy: -179.670820 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.300000 Total energy: -267.529281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.529281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.529281 (E_RNA) where: Base-Base interactions energy: -121.084 where: short stacking energy: -78.064 Base-Backbone interact. energy: 3.067 local terms energy: -149.512925 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: 8.472 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.350000 Total energy: -238.175084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.175084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.175084 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -70.569 Base-Backbone interact. energy: 1.428 local terms energy: -167.255143 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -844.228070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.228070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.228070 (E_RNA) where: Base-Base interactions energy: -559.245 where: short stacking energy: -246.211 Base-Backbone interact. energy: -0.561 local terms energy: -284.422078 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -765.652543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.652543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.652543 (E_RNA) where: Base-Base interactions energy: -502.576 where: short stacking energy: -226.393 Base-Backbone interact. energy: -1.094 local terms energy: -261.982587 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -677.252733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.252733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.252733 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -212.629 Base-Backbone interact. energy: -0.681 local terms energy: -246.817208 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -49.486 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: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -647.034933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.034933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.034933 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -207.258 Base-Backbone interact. energy: 0.254 local terms energy: -248.568198 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.100000 Total energy: -615.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.577260 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -184.689 Base-Backbone interact. energy: 0.785 local terms energy: -235.446469 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -501.211889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.211889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.211889 (E_RNA) where: Base-Base interactions energy: -296.465 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.750 local terms energy: -203.997455 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -434.081842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.081842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.081842 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.389 local terms energy: -199.831900 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -262.574869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.574869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.574869 (E_RNA) where: Base-Base interactions energy: -98.217 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.877 local terms energy: -163.656465 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -245.065993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065993 (E_RNA) where: Base-Base interactions energy: -77.721 where: short stacking energy: -76.290 Base-Backbone interact. energy: 0.144 local terms energy: -167.712978 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -259.052269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.052269 (E_RNA) where: Base-Base interactions energy: -105.263 where: short stacking energy: -70.405 Base-Backbone interact. energy: 3.558 local terms energy: -157.347334 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: 10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -860.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.962033 (E_RNA) where: Base-Base interactions energy: -575.130 where: short stacking energy: -242.654 Base-Backbone interact. energy: -0.902 local terms energy: -284.929623 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -763.180097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.180097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.180097 (E_RNA) where: Base-Base interactions energy: -513.392 where: short stacking energy: -211.520 Base-Backbone interact. energy: 2.389 local terms energy: -252.176705 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -691.353251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.353251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.353251 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -218.369 Base-Backbone interact. energy: -0.511 local terms energy: -246.512892 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -46.399 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -696.840151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840151 (E_RNA) where: Base-Base interactions energy: -457.651 where: short stacking energy: -225.208 Base-Backbone interact. energy: -0.191 local terms energy: -240.627064 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -623.331017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.331017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.331017 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -193.971 Base-Backbone interact. energy: -0.802 local terms energy: -245.246211 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.150000 Total energy: -524.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748934 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.042 local terms energy: -193.898348 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -418.403437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.403437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.403437 (E_RNA) where: Base-Base interactions energy: -223.164 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.335 local terms energy: -194.904741 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.250000 Total energy: -260.815492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815492 (E_RNA) where: Base-Base interactions energy: -93.385 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.737 local terms energy: -166.693620 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: 13.437 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.300000 Total energy: -254.796848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796848 (E_RNA) where: Base-Base interactions energy: -89.569 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.715 local terms energy: -164.512815 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -249.114931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.114931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.114931 (E_RNA) where: Base-Base interactions energy: -102.886 where: short stacking energy: -63.368 Base-Backbone interact. energy: 3.451 local terms energy: -149.680267 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -841.444889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.444889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.444889 (E_RNA) where: Base-Base interactions energy: -557.637 where: short stacking energy: -255.039 Base-Backbone interact. energy: -1.211 local terms energy: -282.597377 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -776.568067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.568067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.568067 (E_RNA) where: Base-Base interactions energy: -524.320 where: short stacking energy: -234.727 Base-Backbone interact. energy: -0.930 local terms energy: -251.318690 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -750.689381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.689381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.689381 (E_RNA) where: Base-Base interactions energy: -468.508 where: short stacking energy: -236.627 Base-Backbone interact. energy: -0.313 local terms energy: -281.868492 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -659.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.167968 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -200.263 Base-Backbone interact. energy: 0.394 local terms energy: -228.904073 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.100000 Total energy: -622.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.772674 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.107 local terms energy: -236.967740 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.150000 Total energy: -518.863383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.863383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863383 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -156.827 Base-Backbone interact. energy: 0.492 local terms energy: -209.205113 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -440.754590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.754590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.754590 (E_RNA) where: Base-Base interactions energy: -268.730 where: short stacking energy: -114.275 Base-Backbone interact. energy: 0.577 local terms energy: -172.601287 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.250000 Total energy: -253.267641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.267641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.267641 (E_RNA) where: Base-Base interactions energy: -104.926 where: short stacking energy: -94.101 Base-Backbone interact. energy: -1.926 local terms energy: -146.415740 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.300000 Total energy: -281.544359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544359 (E_RNA) where: Base-Base interactions energy: -114.668 where: short stacking energy: -90.256 Base-Backbone interact. energy: -1.364 local terms energy: -165.513094 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.350000 Total energy: -211.574990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.574990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.574990 (E_RNA) where: Base-Base interactions energy: -64.147 where: short stacking energy: -58.091 Base-Backbone interact. energy: 3.042 local terms energy: -154.418224 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: 14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -826.763902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.763902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.763902 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -236.468 Base-Backbone interact. energy: -0.544 local terms energy: -264.627479 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 0.950000 Total energy: -744.617263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.617263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.617263 (E_RNA) where: Base-Base interactions energy: -461.274 where: short stacking energy: -221.360 Base-Backbone interact. energy: -0.055 local terms energy: -283.287961 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -747.279722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.279722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.279722 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -216.496 Base-Backbone interact. energy: -1.292 local terms energy: -261.407706 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -628.860823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.860823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.860823 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.094 local terms energy: -229.638245 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -659.551327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.551327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.551327 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -200.972 Base-Backbone interact. energy: 2.101 local terms energy: -243.161964 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -475.308429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308429 (E_RNA) where: Base-Base interactions energy: -279.136 where: short stacking energy: -135.568 Base-Backbone interact. energy: 0.668 local terms energy: -196.840295 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -25.704 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -455.740275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740275 (E_RNA) where: Base-Base interactions energy: -259.890 where: short stacking energy: -127.796 Base-Backbone interact. energy: -1.232 local terms energy: -194.618356 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -260.677551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677551 (E_RNA) where: Base-Base interactions energy: -102.904 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.837 local terms energy: -157.206690 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -218.683019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.683019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683019 (E_RNA) where: Base-Base interactions energy: -74.241 where: short stacking energy: -57.565 Base-Backbone interact. energy: -2.023 local terms energy: -143.171810 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: 13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -221.085061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.085061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.085061 (E_RNA) where: Base-Base interactions energy: -66.138 where: short stacking energy: -59.429 Base-Backbone interact. energy: 1.608 local terms energy: -156.555450 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -847.132466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.132466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.132466 (E_RNA) where: Base-Base interactions energy: -567.885 where: short stacking energy: -248.304 Base-Backbone interact. energy: -0.687 local terms energy: -278.560508 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -759.605618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.605618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.605618 (E_RNA) where: Base-Base interactions energy: -475.974 where: short stacking energy: -239.495 Base-Backbone interact. energy: -1.032 local terms energy: -282.600018 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -737.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.671904 (E_RNA) where: Base-Base interactions energy: -473.962 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.408 local terms energy: -263.301647 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.050000 Total energy: -656.277270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.277270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.277270 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -186.503 Base-Backbone interact. energy: -0.177 local terms energy: -243.250474 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -669.571852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.571852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.571852 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -210.854 Base-Backbone interact. energy: -0.995 local terms energy: -233.941908 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -434.876065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.876065 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -137.869 Base-Backbone interact. energy: 2.530 local terms energy: -191.318063 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.200000 Total energy: -473.098543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.098543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.098543 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -127.125 Base-Backbone interact. energy: 1.353 local terms energy: -213.159196 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.250000 Total energy: -295.660344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.660344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.660344 (E_RNA) where: Base-Base interactions energy: -112.380 where: short stacking energy: -105.088 Base-Backbone interact. energy: 0.262 local terms energy: -183.543002 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.300000 Total energy: -250.118605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.118605 (E_RNA) where: Base-Base interactions energy: -86.573 where: short stacking energy: -67.231 Base-Backbone interact. energy: 1.961 local terms energy: -167.083111 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -237.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403585 (E_RNA) where: Base-Base interactions energy: -77.376 where: short stacking energy: -61.022 Base-Backbone interact. energy: 2.793 local terms energy: -165.500882 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -830.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.998593 (E_RNA) where: Base-Base interactions energy: -561.997 where: short stacking energy: -245.383 Base-Backbone interact. energy: -0.328 local terms energy: -268.673989 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 0.950000 Total energy: -778.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.961354 (E_RNA) where: Base-Base interactions energy: -496.421 where: short stacking energy: -228.157 Base-Backbone interact. energy: -0.345 local terms energy: -282.195506 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -699.646125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.646125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.646125 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -205.990 Base-Backbone interact. energy: -1.996 local terms energy: -255.107933 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -679.999747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.999747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.999747 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -209.729 Base-Backbone interact. energy: 0.281 local terms energy: -252.555152 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -612.881774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.881774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881774 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -190.396 Base-Backbone interact. energy: 0.152 local terms energy: -229.155278 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.150000 Total energy: -520.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.267121 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -156.754 Base-Backbone interact. energy: 1.629 local terms energy: -212.498073 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -407.843340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.843340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.843340 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -115.753 Base-Backbone interact. energy: -1.326 local terms energy: -190.303162 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -254.479528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479528 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.642 local terms energy: -160.082238 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: 8.459 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.300000 Total energy: -238.789087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.789087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.789087 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -58.580 Base-Backbone interact. energy: 0.197 local terms energy: -177.039936 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -234.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.389284 (E_RNA) where: Base-Base interactions energy: -91.118 where: short stacking energy: -85.728 Base-Backbone interact. energy: -1.114 local terms energy: -142.157030 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -801.767447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.767447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.767447 (E_RNA) where: Base-Base interactions energy: -515.479 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.008 local terms energy: -286.280437 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 0.950000 Total energy: -842.829073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.829073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.829073 (E_RNA) where: Base-Base interactions energy: -567.596 where: short stacking energy: -243.269 Base-Backbone interact. energy: -1.031 local terms energy: -274.201375 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.000000 Total energy: -691.038430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.038430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.038430 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -216.713 Base-Backbone interact. energy: 1.066 local terms energy: -240.749075 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.050000 Total energy: -702.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.036484 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -214.347 Base-Backbone interact. energy: -0.995 local terms energy: -261.929355 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -618.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.635649 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -190.693 Base-Backbone interact. energy: 0.121 local terms energy: -226.287821 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.150000 Total energy: -493.244513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244513 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -153.964 Base-Backbone interact. energy: 1.179 local terms energy: -193.070439 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -379.024012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024012 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -117.958 Base-Backbone interact. energy: 0.420 local terms energy: -200.312845 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.250000 Total energy: -266.027912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.027912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.027912 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.337 local terms energy: -169.495883 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -232.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.414050 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -62.096 Base-Backbone interact. energy: 5.981 local terms energy: -163.100730 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: 3.337 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.350000 Total energy: -223.037162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.037162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.037162 (E_RNA) where: Base-Base interactions energy: -97.867 where: short stacking energy: -62.937 Base-Backbone interact. energy: 1.465 local terms energy: -126.635192 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: 9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -793.567447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.567447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.567447 (E_RNA) where: Base-Base interactions energy: -516.652 where: short stacking energy: -237.348 Base-Backbone interact. energy: -0.506 local terms energy: -276.409401 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -822.981561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.981561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.981561 (E_RNA) where: Base-Base interactions energy: -565.317 where: short stacking energy: -243.145 Base-Backbone interact. energy: 1.266 local terms energy: -258.930819 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -58.494 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -720.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.823684 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -228.399 Base-Backbone interact. energy: -0.200 local terms energy: -267.497155 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -697.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.924956 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -215.152 Base-Backbone interact. energy: -0.269 local terms energy: -263.471819 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -622.626289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.626289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.626289 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.757 local terms energy: -229.444473 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -531.262861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.262861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262861 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -161.883 Base-Backbone interact. energy: 0.074 local terms energy: -225.913557 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -389.459027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.459027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.459027 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.590 local terms energy: -181.638982 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -247.791416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.791416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.791416 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -93.454 Base-Backbone interact. energy: 2.654 local terms energy: -156.852114 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -257.449609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.449609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.449609 (E_RNA) where: Base-Base interactions energy: -93.913 where: short stacking energy: -80.372 Base-Backbone interact. energy: -0.312 local terms energy: -165.059247 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -212.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.495722 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -50.565 Base-Backbone interact. energy: -0.798 local terms energy: -152.984612 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: 4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -869.041594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.041594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.041594 (E_RNA) where: Base-Base interactions energy: -587.377 where: short stacking energy: -256.538 Base-Backbone interact. energy: -2.149 local terms energy: -279.515712 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -771.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.581016 (E_RNA) where: Base-Base interactions energy: -490.867 where: short stacking energy: -246.260 Base-Backbone interact. energy: -0.491 local terms energy: -280.223180 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -715.145414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.145414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.145414 (E_RNA) where: Base-Base interactions energy: -466.373 where: short stacking energy: -226.168 Base-Backbone interact. energy: 1.347 local terms energy: -250.119564 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -701.134437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.134437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.134437 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -225.755 Base-Backbone interact. energy: -1.361 local terms energy: -257.378486 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -632.595525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.595525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.595525 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -192.659 Base-Backbone interact. energy: -0.051 local terms energy: -232.762335 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.150000 Total energy: -512.133365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.133365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.133365 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.623 local terms energy: -201.710203 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -365.453800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.453800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453800 (E_RNA) where: Base-Base interactions energy: -184.285 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.339 local terms energy: -180.829818 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.250000 Total energy: -242.805039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.805039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.805039 (E_RNA) where: Base-Base interactions energy: -84.305 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.466 local terms energy: -158.034564 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.300000 Total energy: -252.381993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.381993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381993 (E_RNA) where: Base-Base interactions energy: -95.804 where: short stacking energy: -64.994 Base-Backbone interact. energy: 0.558 local terms energy: -157.285645 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: 4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -222.699506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.699506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.699506 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -69.418 Base-Backbone interact. energy: 1.160 local terms energy: -142.897885 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: 10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -850.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.480981 (E_RNA) where: Base-Base interactions energy: -565.296 where: short stacking energy: -259.689 Base-Backbone interact. energy: 0.015 local terms energy: -285.200033 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -745.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.310087 (E_RNA) where: Base-Base interactions energy: -479.241 where: short stacking energy: -239.093 Base-Backbone interact. energy: -0.029 local terms energy: -266.039840 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -724.352478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.352478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.352478 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -233.558 Base-Backbone interact. energy: -0.493 local terms energy: -265.719767 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -693.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.462452 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -220.122 Base-Backbone interact. energy: -1.542 local terms energy: -258.983981 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -607.232898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232898 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -161.622 Base-Backbone interact. energy: -1.256 local terms energy: -227.160241 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -44.461 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -516.597638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597638 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -170.152 Base-Backbone interact. energy: 3.299 local terms energy: -209.105321 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -357.025526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.025526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.025526 (E_RNA) where: Base-Base interactions energy: -160.965 where: short stacking energy: -93.218 Base-Backbone interact. energy: -1.348 local terms energy: -194.712912 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.250000 Total energy: -260.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849275 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -100.136 Base-Backbone interact. energy: -1.885 local terms energy: -155.928748 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: 7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -250.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.782533 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -86.105 Base-Backbone interact. energy: -1.939 local terms energy: -160.320282 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: 6.914 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.350000 Total energy: -251.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.010331 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -84.584 Base-Backbone interact. energy: -2.328 local terms energy: -144.389521 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -852.740681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.740681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.740681 (E_RNA) where: Base-Base interactions energy: -571.783 where: short stacking energy: -254.584 Base-Backbone interact. energy: -0.554 local terms energy: -280.403642 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 0.950000 Total energy: -762.172314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.172314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.172314 (E_RNA) where: Base-Base interactions energy: -491.043 where: short stacking energy: -237.383 Base-Backbone interact. energy: 0.058 local terms energy: -271.187298 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -724.023647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.023647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.023647 (E_RNA) where: Base-Base interactions energy: -461.742 where: short stacking energy: -220.350 Base-Backbone interact. energy: -1.188 local terms energy: -261.093986 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -697.688884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.688884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.688884 (E_RNA) where: Base-Base interactions energy: -453.082 where: short stacking energy: -216.919 Base-Backbone interact. energy: 0.946 local terms energy: -251.040798 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -632.802247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.802247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.802247 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -190.672 Base-Backbone interact. energy: 0.449 local terms energy: -231.749621 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 1.150000 Total energy: -503.261153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.261153 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.402 local terms energy: -192.494927 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -371.754448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.754448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.754448 (E_RNA) where: Base-Base interactions energy: -178.279 where: short stacking energy: -111.166 Base-Backbone interact. energy: -1.212 local terms energy: -192.587604 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -270.539117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.539117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.539117 (E_RNA) where: Base-Base interactions energy: -94.760 where: short stacking energy: -86.885 Base-Backbone interact. energy: 1.194 local terms energy: -176.972317 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 1.300000 Total energy: -254.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.732700 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -95.481 Base-Backbone interact. energy: -0.832 local terms energy: -157.678097 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 1.350000 Total energy: -235.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329578 (E_RNA) where: Base-Base interactions energy: -92.554 where: short stacking energy: -72.384 Base-Backbone interact. energy: 0.327 local terms energy: -143.103029 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: 6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -858.680251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.680251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.680251 (E_RNA) where: Base-Base interactions energy: -568.587 where: short stacking energy: -249.223 Base-Backbone interact. energy: -1.368 local terms energy: -288.725694 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 0.950000 Total energy: -752.915888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.915888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.915888 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -231.614 Base-Backbone interact. energy: 1.709 local terms energy: -258.798665 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -58.508 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -730.750614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.750614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.750614 (E_RNA) where: Base-Base interactions energy: -474.743 where: short stacking energy: -236.688 Base-Backbone interact. energy: -1.025 local terms energy: -254.983178 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -690.232776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.232776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.232776 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -203.671 Base-Backbone interact. energy: -0.786 local terms energy: -250.335777 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -632.733714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.733714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.733714 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -177.560 Base-Backbone interact. energy: -0.621 local terms energy: -238.301797 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.150000 Total energy: -528.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560962 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -180.903 Base-Backbone interact. energy: -1.881 local terms energy: -206.052271 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -354.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.760970 (E_RNA) where: Base-Base interactions energy: -183.089 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.296 local terms energy: -171.375646 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -260.280625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.280625 (E_RNA) where: Base-Base interactions energy: -104.402 where: short stacking energy: -104.163 Base-Backbone interact. energy: -2.126 local terms energy: -153.752947 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.300000 Total energy: -233.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.023761 (E_RNA) where: Base-Base interactions energy: -83.419 where: short stacking energy: -67.957 Base-Backbone interact. energy: 0.993 local terms energy: -150.597259 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -219.518814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518814 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -54.221 Base-Backbone interact. energy: -1.074 local terms energy: -147.805747 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -863.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.408006 (E_RNA) where: Base-Base interactions energy: -588.979 where: short stacking energy: -244.928 Base-Backbone interact. energy: -0.508 local terms energy: -273.920938 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -762.553009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.553009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.553009 (E_RNA) where: Base-Base interactions energy: -521.516 where: short stacking energy: -222.760 Base-Backbone interact. energy: -0.647 local terms energy: -240.390055 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -735.849732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.849732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.849732 (E_RNA) where: Base-Base interactions energy: -496.987 where: short stacking energy: -243.063 Base-Backbone interact. energy: -0.340 local terms energy: -238.522134 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.050000 Total energy: -681.288585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.288585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.288585 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -220.581 Base-Backbone interact. energy: 0.050 local terms energy: -245.424692 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -616.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.520229 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -176.087 Base-Backbone interact. energy: 2.078 local terms energy: -210.896990 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.150000 Total energy: -535.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154216 (E_RNA) where: Base-Base interactions energy: -323.927 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.617 local terms energy: -210.634094 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -364.377178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377178 (E_RNA) where: Base-Base interactions energy: -177.168 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.983 local terms energy: -188.373585 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -248.187443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.187443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.187443 (E_RNA) where: Base-Base interactions energy: -89.872 where: short stacking energy: -80.697 Base-Backbone interact. energy: -1.173 local terms energy: -158.590857 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -254.650668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.650668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.650668 (E_RNA) where: Base-Base interactions energy: -98.109 where: short stacking energy: -91.127 Base-Backbone interact. energy: 4.107 local terms energy: -160.648131 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -222.910900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910900 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.070 local terms energy: -147.428041 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: 15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -868.578438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.578438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.578438 (E_RNA) where: Base-Base interactions energy: -577.664 where: short stacking energy: -266.332 Base-Backbone interact. energy: -0.660 local terms energy: -290.254762 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 0.950000 Total energy: -737.880538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.880538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.880538 (E_RNA) where: Base-Base interactions energy: -470.540 where: short stacking energy: -218.212 Base-Backbone interact. energy: -0.121 local terms energy: -267.219630 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -57.954 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -763.112131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.112131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.112131 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -225.158 Base-Backbone interact. energy: 0.380 local terms energy: -263.222159 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -665.887807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.887807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.887807 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -209.478 Base-Backbone interact. energy: -0.763 local terms energy: -250.328652 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -610.480453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.480453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480453 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -193.103 Base-Backbone interact. energy: -0.330 local terms energy: -227.737065 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -511.330272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330272 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -159.728 Base-Backbone interact. energy: 0.469 local terms energy: -187.153530 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -357.766307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.766307 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.515 local terms energy: -183.298993 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.250000 Total energy: -264.013595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.013595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.013595 (E_RNA) where: Base-Base interactions energy: -106.319 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.784 local terms energy: -156.910668 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 8.693 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.300000 Total energy: -237.264017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.264017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.264017 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -62.117 Base-Backbone interact. energy: -1.081 local terms energy: -168.688381 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -222.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751290 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -71.206 Base-Backbone interact. energy: 1.003 local terms energy: -153.972519 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -873.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.142513 (E_RNA) where: Base-Base interactions energy: -569.326 where: short stacking energy: -258.472 Base-Backbone interact. energy: -0.736 local terms energy: -303.080698 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 0.950000 Total energy: -734.853212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.853212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.853212 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -246.254 Base-Backbone interact. energy: -0.160 local terms energy: -271.211862 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -782.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.838662 (E_RNA) where: Base-Base interactions energy: -523.237 where: short stacking energy: -236.618 Base-Backbone interact. energy: -0.980 local terms energy: -258.621346 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -669.944009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.944009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.944009 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -222.459 Base-Backbone interact. energy: -1.642 local terms energy: -243.614828 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -641.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.256763 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -184.293 Base-Backbone interact. energy: 0.589 local terms energy: -243.476823 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -558.482053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482053 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -177.014 Base-Backbone interact. energy: -0.408 local terms energy: -233.889800 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -329.924326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.924326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.924326 (E_RNA) where: Base-Base interactions energy: -148.415 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.470 local terms energy: -181.039675 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.250000 Total energy: -271.696264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.696264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.696264 (E_RNA) where: Base-Base interactions energy: -108.678 where: short stacking energy: -80.093 Base-Backbone interact. energy: 0.999 local terms energy: -164.017238 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: 6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -249.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.177028 (E_RNA) where: Base-Base interactions energy: -86.348 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.061 local terms energy: -162.812420 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -242.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594783 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.993 local terms energy: -162.498771 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: 1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -883.339692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.339692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.339692 (E_RNA) where: Base-Base interactions energy: -599.697 where: short stacking energy: -287.557 Base-Backbone interact. energy: -0.156 local terms energy: -284.004617 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -780.423056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.423056 (E_RNA) where: Base-Base interactions energy: -501.599 where: short stacking energy: -228.831 Base-Backbone interact. energy: -2.000 local terms energy: -276.824127 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -61.508 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -715.766274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.766274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.766274 (E_RNA) where: Base-Base interactions energy: -473.850 where: short stacking energy: -233.449 Base-Backbone interact. energy: -0.619 local terms energy: -241.772996 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -656.975407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.975407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.975407 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -201.639 Base-Backbone interact. energy: -1.146 local terms energy: -238.970120 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -634.677892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.677892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.677892 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -199.246 Base-Backbone interact. energy: 5.177 local terms energy: -241.688319 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.150000 Total energy: -538.572720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572720 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.360 local terms energy: -213.199608 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.200000 Total energy: -364.322762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.322762 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -99.714 Base-Backbone interact. energy: 4.322 local terms energy: -175.849532 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -271.333693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.333693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333693 (E_RNA) where: Base-Base interactions energy: -105.866 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.548 local terms energy: -165.633485 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -240.361136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.361136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361136 (E_RNA) where: Base-Base interactions energy: -83.259 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.491 local terms energy: -157.494120 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -237.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.145437 (E_RNA) where: Base-Base interactions energy: -91.766 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.936 local terms energy: -144.443399 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -857.124314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.124314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.124314 (E_RNA) where: Base-Base interactions energy: -575.106 where: short stacking energy: -260.555 Base-Backbone interact. energy: -1.709 local terms energy: -280.308484 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 0.950000 Total energy: -781.948113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.948113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.948113 (E_RNA) where: Base-Base interactions energy: -523.290 where: short stacking energy: -223.277 Base-Backbone interact. energy: -1.307 local terms energy: -257.350919 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.000000 Total energy: -709.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.785050 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -232.785 Base-Backbone interact. energy: -0.084 local terms energy: -258.980638 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.050000 Total energy: -659.018799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.018799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.018799 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.372 local terms energy: -242.445573 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -637.825437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.825437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.825437 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -200.436 Base-Backbone interact. energy: -1.308 local terms energy: -226.333419 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -492.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825433 (E_RNA) where: Base-Base interactions energy: -278.611 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.821 local terms energy: -213.392691 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -384.745793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.745793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.745793 (E_RNA) where: Base-Base interactions energy: -195.940 where: short stacking energy: -105.255 Base-Backbone interact. energy: -2.389 local terms energy: -186.416887 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.250000 Total energy: -262.606527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.606527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.606527 (E_RNA) where: Base-Base interactions energy: -107.712 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.474 local terms energy: -154.420409 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (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: -263.765900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765900 (E_RNA) where: Base-Base interactions energy: -124.460 where: short stacking energy: -74.466 Base-Backbone interact. energy: 4.835 local terms energy: -144.140456 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: 6.313 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.350000 Total energy: -228.932823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.932823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.932823 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.603 local terms energy: -151.944748 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: 11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -860.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.665165 (E_RNA) where: Base-Base interactions energy: -567.654 where: short stacking energy: -246.529 Base-Backbone interact. energy: 0.057 local terms energy: -293.068312 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 0.950000 Total energy: -795.110601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.110601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.110601 (E_RNA) where: Base-Base interactions energy: -530.931 where: short stacking energy: -256.046 Base-Backbone interact. energy: -0.267 local terms energy: -263.913367 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -741.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.140133 (E_RNA) where: Base-Base interactions energy: -489.597 where: short stacking energy: -240.328 Base-Backbone interact. energy: -1.687 local terms energy: -249.855412 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -651.783222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.783222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.783222 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -201.467 Base-Backbone interact. energy: -1.733 local terms energy: -251.054768 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -54.535 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.649973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649973 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -176.430 Base-Backbone interact. energy: 0.637 local terms energy: -221.600434 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.150000 Total energy: -512.533281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533281 (E_RNA) where: Base-Base interactions energy: -300.867 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.706 local terms energy: -210.960458 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.200000 Total energy: -368.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411817 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -110.432 Base-Backbone interact. energy: 0.009 local terms energy: -176.233201 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -270.187475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.187475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187475 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -77.994 Base-Backbone interact. energy: 2.459 local terms energy: -159.823949 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -253.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.284788 (E_RNA) where: Base-Base interactions energy: -92.924 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.782 local terms energy: -159.578868 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -217.691030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.691030 (E_RNA) where: Base-Base interactions energy: -64.270 where: short stacking energy: -56.560 Base-Backbone interact. energy: -0.735 local terms energy: -152.779694 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: 13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -881.538709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.538709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.538709 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -253.281 Base-Backbone interact. energy: -0.303 local terms energy: -282.064016 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -776.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.202583 (E_RNA) where: Base-Base interactions energy: -504.083 where: short stacking energy: -238.082 Base-Backbone interact. energy: -1.800 local terms energy: -270.319755 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.000000 Total energy: -730.368307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.368307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.368307 (E_RNA) where: Base-Base interactions energy: -469.729 where: short stacking energy: -246.748 Base-Backbone interact. energy: 0.038 local terms energy: -260.676959 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.050000 Total energy: -672.133984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.133984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.133984 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -219.735 Base-Backbone interact. energy: 1.186 local terms energy: -242.747009 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -516.651421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651421 (E_RNA) where: Base-Base interactions energy: -298.108 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.448 local terms energy: -218.094963 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -508.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.710976 (E_RNA) where: Base-Base interactions energy: -283.486 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.696 local terms energy: -224.604334 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -391.020355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020355 (E_RNA) where: Base-Base interactions energy: -213.008 where: short stacking energy: -126.182 Base-Backbone interact. energy: 1.414 local terms energy: -179.426369 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.250000 Total energy: -295.591708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.591708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.591708 (E_RNA) where: Base-Base interactions energy: -116.376 where: short stacking energy: -92.199 Base-Backbone interact. energy: 1.291 local terms energy: -180.506138 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -242.874992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.874992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.874992 (E_RNA) where: Base-Base interactions energy: -90.163 where: short stacking energy: -59.752 Base-Backbone interact. energy: -1.533 local terms energy: -151.178950 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -219.630309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.630309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.630309 (E_RNA) where: Base-Base interactions energy: -84.591 where: short stacking energy: -66.569 Base-Backbone interact. energy: 2.058 local terms energy: -137.096991 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -877.329844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.329844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.329844 (E_RNA) where: Base-Base interactions energy: -596.982 where: short stacking energy: -265.228 Base-Backbone interact. energy: -0.915 local terms energy: -279.433098 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -790.576230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.576230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576230 (E_RNA) where: Base-Base interactions energy: -498.351 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.169 local terms energy: -292.057044 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -728.353978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.353978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.353978 (E_RNA) where: Base-Base interactions energy: -466.176 where: short stacking energy: -219.949 Base-Backbone interact. energy: 0.376 local terms energy: -262.553969 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.050000 Total energy: -656.887109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.887109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.887109 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.501 local terms energy: -245.526978 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -558.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162731 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -177.809 Base-Backbone interact. energy: 2.809 local terms energy: -240.438188 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -496.375190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375190 (E_RNA) where: Base-Base interactions energy: -292.000 where: short stacking energy: -142.421 Base-Backbone interact. energy: -2.352 local terms energy: -202.023436 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -397.512377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512377 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -110.916 Base-Backbone interact. energy: 0.012 local terms energy: -153.237349 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -260.731353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731353 (E_RNA) where: Base-Base interactions energy: -100.571 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.728 local terms energy: -160.542077 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -233.622578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.622578 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.485 local terms energy: -155.657737 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -229.665924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665924 (E_RNA) where: Base-Base interactions energy: -75.296 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.539 local terms energy: -153.830870 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -860.097020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.097020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.097020 (E_RNA) where: Base-Base interactions energy: -579.805 where: short stacking energy: -256.416 Base-Backbone interact. energy: -0.083 local terms energy: -280.208428 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 0.950000 Total energy: -767.991967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.991967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991967 (E_RNA) where: Base-Base interactions energy: -503.916 where: short stacking energy: -238.665 Base-Backbone interact. energy: -0.241 local terms energy: -263.835328 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -728.223098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.223098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.223098 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -221.952 Base-Backbone interact. energy: -1.060 local terms energy: -260.804733 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -644.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.673030 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -204.154 Base-Backbone interact. energy: -0.238 local terms energy: -226.410520 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -537.640386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640386 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -187.762 Base-Backbone interact. energy: 1.153 local terms energy: -228.758123 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -520.935656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.935656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.935656 (E_RNA) where: Base-Base interactions energy: -316.610 where: short stacking energy: -170.034 Base-Backbone interact. energy: 1.056 local terms energy: -206.493773 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -384.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.967519 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -100.000 Base-Backbone interact. energy: 0.051 local terms energy: -184.543704 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -280.019153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019153 (E_RNA) where: Base-Base interactions energy: -120.798 where: short stacking energy: -89.726 Base-Backbone interact. energy: 0.740 local terms energy: -159.960772 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -234.587910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.587910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.587910 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.818 local terms energy: -158.098491 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: 12.449 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.350000 Total energy: -227.066873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066873 (E_RNA) where: Base-Base interactions energy: -76.981 where: short stacking energy: -68.155 Base-Backbone interact. energy: 3.211 local terms energy: -153.297662 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: 9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -856.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.610550 (E_RNA) where: Base-Base interactions energy: -576.567 where: short stacking energy: -258.088 Base-Backbone interact. energy: 0.429 local terms energy: -280.472044 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -780.636457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.636457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.636457 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -242.080 Base-Backbone interact. energy: 0.814 local terms energy: -262.046795 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -730.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.635859 (E_RNA) where: Base-Base interactions energy: -484.238 where: short stacking energy: -236.721 Base-Backbone interact. energy: -0.204 local terms energy: -246.193857 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -630.476349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.476349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.476349 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.234 local terms energy: -228.196467 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.100000 Total energy: -520.467651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.467651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467651 (E_RNA) where: Base-Base interactions energy: -302.698 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.509 local terms energy: -217.260571 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.150000 Total energy: -547.055590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055590 (E_RNA) where: Base-Base interactions energy: -324.740 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.237 local terms energy: -223.381996 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -406.739245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.739245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.739245 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.394 local terms energy: -183.248090 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -299.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394553 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.698 local terms energy: -173.322037 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -236.080643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.080643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080643 (E_RNA) where: Base-Base interactions energy: -71.495 where: short stacking energy: -65.930 Base-Backbone interact. energy: 6.714 local terms energy: -171.954853 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: 6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -202.334921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334921 (E_RNA) where: Base-Base interactions energy: -76.078 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.338 local terms energy: -125.918920 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -862.418320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.418320 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -251.327 Base-Backbone interact. energy: 2.381 local terms energy: -285.211772 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -777.982615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.982615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.982615 (E_RNA) where: Base-Base interactions energy: -504.043 where: short stacking energy: -228.659 Base-Backbone interact. energy: -1.800 local terms energy: -272.138868 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -742.182692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.182692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.182692 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -230.703 Base-Backbone interact. energy: -0.363 local terms energy: -266.589289 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.050000 Total energy: -655.095709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.095709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.095709 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.895 local terms energy: -214.094469 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.100000 Total energy: -536.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899300 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.242 local terms energy: -233.817684 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -514.063053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063053 (E_RNA) where: Base-Base interactions energy: -295.223 where: short stacking energy: -153.587 Base-Backbone interact. energy: 0.693 local terms energy: -219.533324 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -388.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330814 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -110.941 Base-Backbone interact. energy: 1.297 local terms energy: -174.566188 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.250000 Total energy: -259.458917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.458917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.458917 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.269 local terms energy: -171.160537 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -252.367288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367288 (E_RNA) where: Base-Base interactions energy: -97.868 where: short stacking energy: -88.892 Base-Backbone interact. energy: 0.064 local terms energy: -157.102938 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -206.117348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117348 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -50.674 Base-Backbone interact. energy: -1.100 local terms energy: -152.234062 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: 11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -850.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.215164 (E_RNA) where: Base-Base interactions energy: -569.599 where: short stacking energy: -256.478 Base-Backbone interact. energy: -0.299 local terms energy: -280.576085 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -774.189620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.189620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.189620 (E_RNA) where: Base-Base interactions energy: -526.343 where: short stacking energy: -236.915 Base-Backbone interact. energy: -0.102 local terms energy: -247.744660 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -733.460219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.460219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.460219 (E_RNA) where: Base-Base interactions energy: -490.473 where: short stacking energy: -243.050 Base-Backbone interact. energy: -0.868 local terms energy: -242.118984 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.050000 Total energy: -660.625297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.625297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.625297 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -190.201 Base-Backbone interact. energy: 0.435 local terms energy: -238.402167 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.100000 Total energy: -567.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823926 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -160.110 Base-Backbone interact. energy: 1.941 local terms energy: -244.699203 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -64.916 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -516.384852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384852 (E_RNA) where: Base-Base interactions energy: -299.324 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.781 local terms energy: -216.279442 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -388.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.139836 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -118.925 Base-Backbone interact. energy: 1.562 local terms energy: -194.094115 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -268.076610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076610 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -101.840 Base-Backbone interact. energy: 0.404 local terms energy: -165.287912 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -242.727277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.727277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.727277 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -81.054 Base-Backbone interact. energy: -1.120 local terms energy: -141.887448 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -231.664996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.664996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.664996 (E_RNA) where: Base-Base interactions energy: -85.800 where: short stacking energy: -56.410 Base-Backbone interact. energy: -1.305 local terms energy: -147.000226 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -875.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.161115 (E_RNA) where: Base-Base interactions energy: -599.125 where: short stacking energy: -269.404 Base-Backbone interact. energy: -0.643 local terms energy: -275.393168 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 0.950000 Total energy: -792.769687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.769687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.769687 (E_RNA) where: Base-Base interactions energy: -519.552 where: short stacking energy: -219.082 Base-Backbone interact. energy: -1.035 local terms energy: -272.182965 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.000000 Total energy: -759.810141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.810141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.810141 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -244.951 Base-Backbone interact. energy: -2.703 local terms energy: -261.644921 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.050000 Total energy: -683.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.753588 (E_RNA) where: Base-Base interactions energy: -450.148 where: short stacking energy: -198.958 Base-Backbone interact. energy: 2.728 local terms energy: -236.334204 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.100000 Total energy: -573.586281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586281 (E_RNA) where: Base-Base interactions energy: -329.102 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.052 local terms energy: -245.197395 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -515.425382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.425382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425382 (E_RNA) where: Base-Base interactions energy: -298.877 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.952 local terms energy: -215.595946 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -35.837 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -373.006088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006088 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -104.345 Base-Backbone interact. energy: 1.069 local terms energy: -171.719614 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: 1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -274.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.714847 (E_RNA) where: Base-Base interactions energy: -107.389 where: short stacking energy: -66.099 Base-Backbone interact. energy: -1.314 local terms energy: -166.153620 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -240.739638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.739638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.739638 (E_RNA) where: Base-Base interactions energy: -76.101 where: short stacking energy: -65.544 Base-Backbone interact. energy: 3.763 local terms energy: -168.402204 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -206.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.195510 (E_RNA) where: Base-Base interactions energy: -66.295 where: short stacking energy: -53.126 Base-Backbone interact. energy: 0.429 local terms energy: -140.329246 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: 14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -868.986111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.986111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.986111 (E_RNA) where: Base-Base interactions energy: -591.367 where: short stacking energy: -254.995 Base-Backbone interact. energy: 1.077 local terms energy: -278.696907 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -787.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.943835 (E_RNA) where: Base-Base interactions energy: -517.126 where: short stacking energy: -241.768 Base-Backbone interact. energy: -0.531 local terms energy: -270.286933 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -748.924973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.924973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.924973 (E_RNA) where: Base-Base interactions energy: -494.625 where: short stacking energy: -230.269 Base-Backbone interact. energy: 1.661 local terms energy: -255.961692 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.050000 Total energy: -657.185786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.185786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.185786 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -200.886 Base-Backbone interact. energy: -0.317 local terms energy: -237.957078 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.100000 Total energy: -524.784015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784015 (E_RNA) where: Base-Base interactions energy: -302.162 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.120 local terms energy: -223.522768 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -514.668979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.668979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.668979 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -157.638 Base-Backbone interact. energy: 1.317 local terms energy: -214.225892 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.200000 Total energy: -400.572667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.572667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.572667 (E_RNA) where: Base-Base interactions energy: -206.497 where: short stacking energy: -107.439 Base-Backbone interact. energy: 1.065 local terms energy: -195.360746 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -262.542775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.542775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.542775 (E_RNA) where: Base-Base interactions energy: -109.428 where: short stacking energy: -104.482 Base-Backbone interact. energy: -0.034 local terms energy: -153.081050 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.300000 Total energy: -246.789891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.789891 (E_RNA) where: Base-Base interactions energy: -82.180 where: short stacking energy: -78.401 Base-Backbone interact. energy: 0.422 local terms energy: -165.031530 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: 2.099 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -230.500840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.500840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.500840 (E_RNA) where: Base-Base interactions energy: -79.006 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.728 local terms energy: -150.766895 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: 12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -854.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.193545 (E_RNA) where: Base-Base interactions energy: -574.392 where: short stacking energy: -257.229 Base-Backbone interact. energy: -0.696 local terms energy: -279.104923 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.950000 Total energy: -788.497358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.497358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.497358 (E_RNA) where: Base-Base interactions energy: -517.966 where: short stacking energy: -231.069 Base-Backbone interact. energy: -1.432 local terms energy: -269.099366 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.000000 Total energy: -709.783958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.783958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.783958 (E_RNA) where: Base-Base interactions energy: -452.160 where: short stacking energy: -225.356 Base-Backbone interact. energy: -1.011 local terms energy: -256.856054 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -648.634593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.634593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.634593 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -210.201 Base-Backbone interact. energy: 0.016 local terms energy: -235.520401 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.100000 Total energy: -555.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851247 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.921 local terms energy: -208.588345 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -516.408221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.408221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408221 (E_RNA) where: Base-Base interactions energy: -311.209 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.942 local terms energy: -204.528409 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -400.277140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.277140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.277140 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.356 local terms energy: -188.973103 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.250000 Total energy: -268.431552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.431552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.431552 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -93.999 Base-Backbone interact. energy: 0.328 local terms energy: -170.110291 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.300000 Total energy: -240.258587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.258587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.258587 (E_RNA) where: Base-Base interactions energy: -84.418 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.446 local terms energy: -155.395012 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -217.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987762 (E_RNA) where: Base-Base interactions energy: -79.073 where: short stacking energy: -70.033 Base-Backbone interact. energy: 1.840 local terms energy: -140.856447 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: 9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -846.882721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.882721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.882721 (E_RNA) where: Base-Base interactions energy: -564.474 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.410 local terms energy: -281.999224 where: bonds (distance) C4'-P energy: -64.266 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -793.172944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.172944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.172944 (E_RNA) where: Base-Base interactions energy: -524.724 where: short stacking energy: -230.842 Base-Backbone interact. energy: 0.839 local terms energy: -269.287875 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -728.888920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.888920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.888920 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -241.836 Base-Backbone interact. energy: -0.008 local terms energy: -234.605341 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -676.432776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.432776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.432776 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -201.516 Base-Backbone interact. energy: -0.429 local terms energy: -251.416737 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -550.270867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270867 (E_RNA) where: Base-Base interactions energy: -328.019 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.297 local terms energy: -221.954576 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -538.274403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274403 (E_RNA) where: Base-Base interactions energy: -322.038 where: short stacking energy: -161.677 Base-Backbone interact. energy: -1.302 local terms energy: -214.934683 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -360.049846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.049846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.049846 (E_RNA) where: Base-Base interactions energy: -179.014 where: short stacking energy: -119.731 Base-Backbone interact. energy: 1.256 local terms energy: -182.291182 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -294.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739590 (E_RNA) where: Base-Base interactions energy: -109.551 where: short stacking energy: -110.519 Base-Backbone interact. energy: -1.376 local terms energy: -183.812762 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.300000 Total energy: -223.874710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.874710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.874710 (E_RNA) where: Base-Base interactions energy: -70.942 where: short stacking energy: -59.986 Base-Backbone interact. energy: -1.439 local terms energy: -151.493632 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: 8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -214.354528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.354528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354528 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -63.578 Base-Backbone interact. energy: 2.629 local terms energy: -150.609751 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: 8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -869.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.345240 (E_RNA) where: Base-Base interactions energy: -585.726 where: short stacking energy: -269.800 Base-Backbone interact. energy: -0.043 local terms energy: -283.672135 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -773.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.344605 (E_RNA) where: Base-Base interactions energy: -499.976 where: short stacking energy: -236.018 Base-Backbone interact. energy: -0.546 local terms energy: -272.822859 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.000000 Total energy: -700.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.809504 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -200.677 Base-Backbone interact. energy: 0.147 local terms energy: -262.997622 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -694.848942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.848942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.848942 (E_RNA) where: Base-Base interactions energy: -463.032 where: short stacking energy: -213.295 Base-Backbone interact. energy: 0.855 local terms energy: -232.752631 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -552.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556394 (E_RNA) where: Base-Base interactions energy: -323.326 where: short stacking energy: -166.015 Base-Backbone interact. energy: -1.850 local terms energy: -227.380154 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -522.309141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.309141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.309141 (E_RNA) where: Base-Base interactions energy: -316.626 where: short stacking energy: -152.539 Base-Backbone interact. energy: 0.132 local terms energy: -205.814593 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -363.018702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018702 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.002 local terms energy: -194.263664 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -264.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642798 (E_RNA) where: Base-Base interactions energy: -96.707 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.389 local terms energy: -167.546557 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -232.709976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.709976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.709976 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -74.823 Base-Backbone interact. energy: -1.808 local terms energy: -131.297822 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: 11.954 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -219.951122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.951122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.951122 (E_RNA) where: Base-Base interactions energy: -88.682 where: short stacking energy: -69.894 Base-Backbone interact. energy: 0.959 local terms energy: -132.515530 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -844.480355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.480355 (E_RNA) where: Base-Base interactions energy: -583.331 where: short stacking energy: -255.473 Base-Backbone interact. energy: -0.158 local terms energy: -260.991276 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 0.950000 Total energy: -756.401371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.401371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.401371 (E_RNA) where: Base-Base interactions energy: -498.520 where: short stacking energy: -229.465 Base-Backbone interact. energy: -0.296 local terms energy: -257.585590 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -706.422166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.422166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.422166 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -209.099 Base-Backbone interact. energy: -0.590 local terms energy: -261.759356 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -697.801354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.801354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.801354 (E_RNA) where: Base-Base interactions energy: -449.078 where: short stacking energy: -212.516 Base-Backbone interact. energy: -1.749 local terms energy: -246.973888 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -512.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.276668 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -150.011 Base-Backbone interact. energy: 2.104 local terms energy: -214.410803 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -527.045085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045085 (E_RNA) where: Base-Base interactions energy: -312.811 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.223 local terms energy: -214.010911 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.200000 Total energy: -336.314746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.314746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314746 (E_RNA) where: Base-Base interactions energy: -162.861 where: short stacking energy: -106.368 Base-Backbone interact. energy: 4.452 local terms energy: -177.905902 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -273.435403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.435403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.435403 (E_RNA) where: Base-Base interactions energy: -106.591 where: short stacking energy: -80.234 Base-Backbone interact. energy: 1.440 local terms energy: -168.284467 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -244.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.570163 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.826 local terms energy: -156.579651 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -223.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.343267 (E_RNA) where: Base-Base interactions energy: -77.673 where: short stacking energy: -77.673 Base-Backbone interact. energy: -1.681 local terms energy: -144.317444 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -889.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.132181 (E_RNA) where: Base-Base interactions energy: -587.970 where: short stacking energy: -281.208 Base-Backbone interact. energy: -0.111 local terms energy: -301.050305 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 0.950000 Total energy: -802.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.760277 (E_RNA) where: Base-Base interactions energy: -511.085 where: short stacking energy: -236.399 Base-Backbone interact. energy: -1.752 local terms energy: -289.922618 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.000000 Total energy: -720.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.187288 (E_RNA) where: Base-Base interactions energy: -477.067 where: short stacking energy: -218.227 Base-Backbone interact. energy: -0.328 local terms energy: -242.792388 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -679.000736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.000736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.000736 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -209.814 Base-Backbone interact. energy: -0.353 local terms energy: -230.381665 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -548.488382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488382 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.128 local terms energy: -226.391285 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -459.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739590 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.735 local terms energy: -194.732277 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.200000 Total energy: -351.617015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617015 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.726 local terms energy: -179.857788 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -249.652198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.652198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.652198 (E_RNA) where: Base-Base interactions energy: -78.440 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.583 local terms energy: -170.629250 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -228.480189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.480189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.480189 (E_RNA) where: Base-Base interactions energy: -66.660 where: short stacking energy: -55.290 Base-Backbone interact. energy: 0.155 local terms energy: -162.078847 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -218.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987732 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.427 local terms energy: -154.390300 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: 12.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -883.438308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.438308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.438308 (E_RNA) where: Base-Base interactions energy: -593.826 where: short stacking energy: -263.576 Base-Backbone interact. energy: -0.004 local terms energy: -289.607544 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 0.950000 Total energy: -768.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.837360 (E_RNA) where: Base-Base interactions energy: -504.068 where: short stacking energy: -224.957 Base-Backbone interact. energy: -0.699 local terms energy: -264.069802 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.000000 Total energy: -751.269902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.269902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.269902 (E_RNA) where: Base-Base interactions energy: -489.090 where: short stacking energy: -240.095 Base-Backbone interact. energy: -0.561 local terms energy: -261.619405 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -637.980352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.980352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.980352 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -214.628 Base-Backbone interact. energy: -0.321 local terms energy: -235.870885 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.100000 Total energy: -543.794541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794541 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -160.262 Base-Backbone interact. energy: -1.430 local terms energy: -218.236957 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -467.842615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.842615 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -145.196 Base-Backbone interact. energy: -1.081 local terms energy: -201.494691 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.200000 Total energy: -350.045861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.045861 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -121.847 Base-Backbone interact. energy: 0.504 local terms energy: -181.054548 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -270.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.274524 (E_RNA) where: Base-Base interactions energy: -102.937 where: short stacking energy: -81.249 Base-Backbone interact. energy: 1.158 local terms energy: -168.496013 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.300000 Total energy: -242.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.379919 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.555 local terms energy: -159.236900 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -226.144328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.144328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144328 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -70.154 Base-Backbone interact. energy: 2.050 local terms energy: -156.984524 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -892.319233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.319233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.319233 (E_RNA) where: Base-Base interactions energy: -607.554 where: short stacking energy: -276.443 Base-Backbone interact. energy: -0.240 local terms energy: -284.525309 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -77.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -761.705330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.705330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.705330 (E_RNA) where: Base-Base interactions energy: -503.111 where: short stacking energy: -218.508 Base-Backbone interact. energy: -0.510 local terms energy: -258.084660 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.000000 Total energy: -737.424793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.424793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.424793 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -240.886 Base-Backbone interact. energy: -0.447 local terms energy: -253.773325 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -663.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.478705 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -225.218 Base-Backbone interact. energy: -1.014 local terms energy: -243.830510 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.100000 Total energy: -530.115388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115388 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -161.655 Base-Backbone interact. energy: 1.628 local terms energy: -230.075142 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -493.897430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897430 (E_RNA) where: Base-Base interactions energy: -281.806 where: short stacking energy: -148.017 Base-Backbone interact. energy: 1.689 local terms energy: -213.827810 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -338.282066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.282066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.282066 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.273 local terms energy: -159.572976 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -248.979114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979114 (E_RNA) where: Base-Base interactions energy: -89.148 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.492 local terms energy: -159.476001 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: 8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -260.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.946344 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -75.769 Base-Backbone interact. energy: 0.526 local terms energy: -170.722859 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.350000 Total energy: -233.151627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.151627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.151627 (E_RNA) where: Base-Base interactions energy: -82.299 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.992 local terms energy: -149.860879 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: 5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -878.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.076953 (E_RNA) where: Base-Base interactions energy: -603.054 where: short stacking energy: -253.255 Base-Backbone interact. energy: -0.807 local terms energy: -274.216516 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 0.950000 Total energy: -764.814737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.814737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.814737 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -221.548 Base-Backbone interact. energy: -0.550 local terms energy: -260.615778 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -725.468058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.468058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.468058 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -220.626 Base-Backbone interact. energy: -1.555 local terms energy: -266.068796 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -644.940951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940951 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -202.560 Base-Backbone interact. energy: -0.128 local terms energy: -253.224470 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -57.508 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -545.027854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027854 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -170.466 Base-Backbone interact. energy: -1.422 local terms energy: -212.354415 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -469.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914436 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.175 local terms energy: -194.398906 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.200000 Total energy: -339.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199439 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -98.870 Base-Backbone interact. energy: 1.443 local terms energy: -179.008483 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: 4.176 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.250000 Total energy: -263.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869964 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.377 local terms energy: -173.420111 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -225.794678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.794678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.794678 (E_RNA) where: Base-Base interactions energy: -82.972 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.936 local terms energy: -141.886323 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -225.883912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.883912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883912 (E_RNA) where: Base-Base interactions energy: -76.360 where: short stacking energy: -56.020 Base-Backbone interact. energy: -0.486 local terms energy: -149.894045 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: 8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -881.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.313424 (E_RNA) where: Base-Base interactions energy: -606.021 where: short stacking energy: -258.295 Base-Backbone interact. energy: -0.482 local terms energy: -274.810107 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 0.950000 Total energy: -750.606419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.606419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.606419 (E_RNA) where: Base-Base interactions energy: -499.841 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.521 local terms energy: -250.243912 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.000000 Total energy: -701.179540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.179540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179540 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -227.811 Base-Backbone interact. energy: -0.694 local terms energy: -256.780971 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -649.865858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.865858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.865858 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -199.779 Base-Backbone interact. energy: -1.176 local terms energy: -242.079031 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -553.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395755 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -196.924 Base-Backbone interact. energy: 1.833 local terms energy: -215.522010 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.150000 Total energy: -467.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.363775 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -163.082 Base-Backbone interact. energy: 0.358 local terms energy: -200.031961 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.200000 Total energy: -349.730299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.730299 (E_RNA) where: Base-Base interactions energy: -165.806 where: short stacking energy: -87.278 Base-Backbone interact. energy: -2.582 local terms energy: -181.341585 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -283.842651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.842651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842651 (E_RNA) where: Base-Base interactions energy: -90.866 where: short stacking energy: -85.786 Base-Backbone interact. energy: -1.968 local terms energy: -191.009246 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -239.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187375 (E_RNA) where: Base-Base interactions energy: -78.263 where: short stacking energy: -65.607 Base-Backbone interact. energy: 3.347 local terms energy: -164.720005 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: 9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -240.330067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.330067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.330067 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.592 local terms energy: -173.714836 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -897.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.433525 (E_RNA) where: Base-Base interactions energy: -610.850 where: short stacking energy: -260.585 Base-Backbone interact. energy: 1.263 local terms energy: -287.847004 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -765.681737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.681737 (E_RNA) where: Base-Base interactions energy: -518.584 where: short stacking energy: -223.586 Base-Backbone interact. energy: 0.279 local terms energy: -247.376338 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -756.093192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.093192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.093192 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -225.524 Base-Backbone interact. energy: -0.127 local terms energy: -286.800708 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -67.905 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -636.729928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.729928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.729928 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -178.951 Base-Backbone interact. energy: 0.304 local terms energy: -218.240596 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -569.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646969 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -184.839 Base-Backbone interact. energy: 0.974 local terms energy: -246.068020 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -456.077124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.077124 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.087 local terms energy: -197.709292 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -385.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859588 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -126.667 Base-Backbone interact. energy: 1.711 local terms energy: -191.941275 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -279.332787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.332787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.332787 (E_RNA) where: Base-Base interactions energy: -116.945 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.539 local terms energy: -161.848131 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -243.577784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.577784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577784 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.729 local terms energy: -149.469620 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: 1.352 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.350000 Total energy: -242.555390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.555390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.555390 (E_RNA) where: Base-Base interactions energy: -75.636 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.381 local terms energy: -166.538432 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: 4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -895.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.747929 (E_RNA) where: Base-Base interactions energy: -609.695 where: short stacking energy: -267.799 Base-Backbone interact. energy: -0.980 local terms energy: -285.072973 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -72.722 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 0.950000 Total energy: -761.349277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.349277 (E_RNA) where: Base-Base interactions energy: -508.146 where: short stacking energy: -243.922 Base-Backbone interact. energy: -0.583 local terms energy: -252.619786 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -765.599903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.599903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.599903 (E_RNA) where: Base-Base interactions energy: -508.464 where: short stacking energy: -223.921 Base-Backbone interact. energy: -1.643 local terms energy: -255.492479 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -649.983643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.983643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.983643 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -186.195 Base-Backbone interact. energy: 2.813 local terms energy: -246.057083 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.100000 Total energy: -542.489569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.489569 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.280 local terms energy: -226.068616 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -496.483814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.483814 (E_RNA) where: Base-Base interactions energy: -283.013 where: short stacking energy: -155.328 Base-Backbone interact. energy: 0.131 local terms energy: -213.602070 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.200000 Total energy: -403.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.500154 (E_RNA) where: Base-Base interactions energy: -212.714 where: short stacking energy: -114.121 Base-Backbone interact. energy: -1.628 local terms energy: -191.058139 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -251.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.177424 (E_RNA) where: Base-Base interactions energy: -94.398 where: short stacking energy: -88.764 Base-Backbone interact. energy: -1.002 local terms energy: -155.777877 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.300000 Total energy: -236.799978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.799978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.799978 (E_RNA) where: Base-Base interactions energy: -82.940 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.524 local terms energy: -153.753349 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -236.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.725089 (E_RNA) where: Base-Base interactions energy: -80.597 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.508 local terms energy: -155.770363 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -889.166952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.166952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.166952 (E_RNA) where: Base-Base interactions energy: -604.197 where: short stacking energy: -274.842 Base-Backbone interact. energy: 1.380 local terms energy: -286.349718 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 0.950000 Total energy: -757.435332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.435332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.435332 (E_RNA) where: Base-Base interactions energy: -498.225 where: short stacking energy: -198.353 Base-Backbone interact. energy: -1.869 local terms energy: -257.341629 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.000000 Total energy: -769.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.551356 (E_RNA) where: Base-Base interactions energy: -503.338 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.374 local terms energy: -265.839012 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -622.968178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.968178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.968178 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -193.228 Base-Backbone interact. energy: -0.729 local terms energy: -229.087633 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -540.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554094 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -178.988 Base-Backbone interact. energy: 0.117 local terms energy: -221.396827 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -448.358186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.358186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358186 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -151.126 Base-Backbone interact. energy: 0.590 local terms energy: -206.467001 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -418.250846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.250846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.250846 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -126.350 Base-Backbone interact. energy: 0.406 local terms energy: -201.534455 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.250000 Total energy: -265.304766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304766 (E_RNA) where: Base-Base interactions energy: -87.678 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.084 local terms energy: -177.542194 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -237.828895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.828895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.828895 (E_RNA) where: Base-Base interactions energy: -67.383 where: short stacking energy: -50.808 Base-Backbone interact. energy: -1.663 local terms energy: -168.941658 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -219.763597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.763597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.763597 (E_RNA) where: Base-Base interactions energy: -80.101 where: short stacking energy: -67.796 Base-Backbone interact. energy: -1.445 local terms energy: -138.217441 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: 14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -892.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.908854 (E_RNA) where: Base-Base interactions energy: -596.535 where: short stacking energy: -262.212 Base-Backbone interact. energy: -0.408 local terms energy: -296.234148 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -753.698078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.698078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.698078 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -229.861 Base-Backbone interact. energy: -1.077 local terms energy: -253.018106 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.000000 Total energy: -784.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.850681 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -234.997 Base-Backbone interact. energy: -0.323 local terms energy: -256.482078 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.050000 Total energy: -652.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.195871 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -210.288 Base-Backbone interact. energy: -0.383 local terms energy: -226.676996 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.100000 Total energy: -454.370972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.370972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370972 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.587 local terms energy: -217.759740 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -525.051688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051688 (E_RNA) where: Base-Base interactions energy: -294.745 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.298 local terms energy: -231.137981 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -438.769230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.769230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769230 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -135.618 Base-Backbone interact. energy: -0.560 local terms energy: -189.993792 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -244.215659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.215659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.215659 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -65.195 Base-Backbone interact. energy: -0.455 local terms energy: -162.586481 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -233.961588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.961588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.961588 (E_RNA) where: Base-Base interactions energy: -76.022 where: short stacking energy: -67.480 Base-Backbone interact. energy: 0.968 local terms energy: -158.908267 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: 4.533 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.350000 Total energy: -229.136541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.136541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.136541 (E_RNA) where: Base-Base interactions energy: -72.315 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.870 local terms energy: -155.950895 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: 8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -882.511553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.511553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.511553 (E_RNA) where: Base-Base interactions energy: -603.785 where: short stacking energy: -259.922 Base-Backbone interact. energy: -0.386 local terms energy: -278.340583 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 0.950000 Total energy: -791.257112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.257112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.257112 (E_RNA) where: Base-Base interactions energy: -531.105 where: short stacking energy: -226.566 Base-Backbone interact. energy: -0.907 local terms energy: -259.244547 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -767.642334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.642334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.642334 (E_RNA) where: Base-Base interactions energy: -504.938 where: short stacking energy: -221.504 Base-Backbone interact. energy: 0.044 local terms energy: -262.747887 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.050000 Total energy: -649.965895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.965895 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -205.666 Base-Backbone interact. energy: 0.009 local terms energy: -246.803780 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -502.962717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962717 (E_RNA) where: Base-Base interactions energy: -278.918 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.579 local terms energy: -223.465820 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -511.088640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088640 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -168.102 Base-Backbone interact. energy: 2.033 local terms energy: -206.406648 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -432.541355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541355 (E_RNA) where: Base-Base interactions energy: -247.540 where: short stacking energy: -122.776 Base-Backbone interact. energy: 0.121 local terms energy: -185.122244 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.250000 Total energy: -244.895688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.895688 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.098 local terms energy: -151.563162 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: 11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -250.407072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407072 (E_RNA) where: Base-Base interactions energy: -131.636 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.370 local terms energy: -119.069349 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: 4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -227.527531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.527531 (E_RNA) where: Base-Base interactions energy: -86.475 where: short stacking energy: -68.505 Base-Backbone interact. energy: 0.335 local terms energy: -142.610621 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: 10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -887.100556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.100556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.100556 (E_RNA) where: Base-Base interactions energy: -592.995 where: short stacking energy: -246.977 Base-Backbone interact. energy: -1.571 local terms energy: -292.533939 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 0.950000 Total energy: -757.906789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.906789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.906789 (E_RNA) where: Base-Base interactions energy: -497.170 where: short stacking energy: -216.606 Base-Backbone interact. energy: -0.916 local terms energy: -259.820647 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.000000 Total energy: -754.489301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.489301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.489301 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -233.415 Base-Backbone interact. energy: -0.967 local terms energy: -256.870966 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.050000 Total energy: -650.767071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.767071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.767071 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -176.420 Base-Backbone interact. energy: 0.936 local terms energy: -253.351513 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -43.399 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -533.338082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.338082 (E_RNA) where: Base-Base interactions energy: -311.840 where: short stacking energy: -149.967 Base-Backbone interact. energy: 1.157 local terms energy: -222.655607 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.150000 Total energy: -435.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.653456 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -126.545 Base-Backbone interact. energy: 2.497 local terms energy: -198.935319 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -422.584052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.584052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.584052 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -123.062 Base-Backbone interact. energy: -1.086 local terms energy: -173.945291 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.250000 Total energy: -285.511305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.511305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.511305 (E_RNA) where: Base-Base interactions energy: -104.799 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.066 local terms energy: -180.645746 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.300000 Total energy: -222.644776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644776 (E_RNA) where: Base-Base interactions energy: -71.967 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.651 local terms energy: -150.026527 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: 10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -245.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.550363 (E_RNA) where: Base-Base interactions energy: -106.931 where: short stacking energy: -76.982 Base-Backbone interact. energy: 2.708 local terms energy: -141.327860 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -881.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.919533 (E_RNA) where: Base-Base interactions energy: -615.836 where: short stacking energy: -273.324 Base-Backbone interact. energy: 0.901 local terms energy: -266.984209 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -779.987440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.987440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.987440 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -222.596 Base-Backbone interact. energy: 1.095 local terms energy: -263.072762 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.000000 Total energy: -733.538414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.538414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.538414 (E_RNA) where: Base-Base interactions energy: -476.190 where: short stacking energy: -223.681 Base-Backbone interact. energy: -0.451 local terms energy: -256.896767 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -613.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723623 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -186.377 Base-Backbone interact. energy: 0.459 local terms energy: -220.035003 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.100000 Total energy: -526.472433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.472433 (E_RNA) where: Base-Base interactions energy: -314.719 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.804 local terms energy: -212.147824 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -453.707440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.707440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.707440 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.693 local terms energy: -197.814572 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -383.292420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.292420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.292420 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -105.674 Base-Backbone interact. energy: 0.357 local terms energy: -171.372033 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -231.987661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987661 (E_RNA) where: Base-Base interactions energy: -94.821 where: short stacking energy: -70.338 Base-Backbone interact. energy: 1.478 local terms energy: -138.645299 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: 7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -229.210380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210380 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -68.997 Base-Backbone interact. energy: 3.070 local terms energy: -156.128444 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.350000 Total energy: -233.823227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.823227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.823227 (E_RNA) where: Base-Base interactions energy: -71.034 where: short stacking energy: -62.971 Base-Backbone interact. energy: -1.429 local terms energy: -161.360722 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -889.284471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.284471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.284471 (E_RNA) where: Base-Base interactions energy: -615.392 where: short stacking energy: -255.685 Base-Backbone interact. energy: -0.845 local terms energy: -273.047187 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -798.337129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.337129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.337129 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -228.591 Base-Backbone interact. energy: -0.463 local terms energy: -277.495613 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -740.676639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.676639 (E_RNA) where: Base-Base interactions energy: -490.991 where: short stacking energy: -207.642 Base-Backbone interact. energy: 0.567 local terms energy: -250.253172 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -658.168874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.168874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.168874 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.588 local terms energy: -229.730836 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -548.597524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597524 (E_RNA) where: Base-Base interactions energy: -313.013 where: short stacking energy: -186.753 Base-Backbone interact. energy: -0.703 local terms energy: -234.882179 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.150000 Total energy: -437.921912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921912 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -141.428 Base-Backbone interact. energy: 0.390 local terms energy: -196.465094 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -386.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.436788 (E_RNA) where: Base-Base interactions energy: -198.702 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.706 local terms energy: -187.028723 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.250000 Total energy: -263.859846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.859846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.859846 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -70.465 Base-Backbone interact. energy: 2.384 local terms energy: -186.873521 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.300000 Total energy: -225.135504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135504 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -74.677 Base-Backbone interact. energy: 1.289 local terms energy: -139.587003 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: 9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -221.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479562 (E_RNA) where: Base-Base interactions energy: -62.128 where: short stacking energy: -54.892 Base-Backbone interact. energy: -1.350 local terms energy: -158.001259 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: 12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -873.941605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.941605 (E_RNA) where: Base-Base interactions energy: -582.479 where: short stacking energy: -264.331 Base-Backbone interact. energy: 0.058 local terms energy: -291.520563 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 0.950000 Total energy: -780.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.393498 (E_RNA) where: Base-Base interactions energy: -518.834 where: short stacking energy: -241.475 Base-Backbone interact. energy: 0.522 local terms energy: -262.081967 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.000000 Total energy: -769.611827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.611827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.611827 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -231.422 Base-Backbone interact. energy: -0.703 local terms energy: -273.083764 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -650.947591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.947591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.947591 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -191.828 Base-Backbone interact. energy: 1.622 local terms energy: -225.384543 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.990395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990395 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -175.169 Base-Backbone interact. energy: -1.018 local terms energy: -230.452947 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -446.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.319600 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -137.235 Base-Backbone interact. energy: 2.710 local terms energy: -183.200693 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.200000 Total energy: -397.894274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.894274 (E_RNA) where: Base-Base interactions energy: -212.887 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.700 local terms energy: -184.307115 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -261.430737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.430737 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -87.859 Base-Backbone interact. energy: 5.688 local terms energy: -170.314995 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.300000 Total energy: -256.080946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.080946 (E_RNA) where: Base-Base interactions energy: -83.875 where: short stacking energy: -62.096 Base-Backbone interact. energy: -1.011 local terms energy: -172.320081 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -205.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770693 (E_RNA) where: Base-Base interactions energy: -74.819 where: short stacking energy: -68.536 Base-Backbone interact. energy: 0.130 local terms energy: -131.330341 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -881.747454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.747454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.747454 (E_RNA) where: Base-Base interactions energy: -595.877 where: short stacking energy: -248.602 Base-Backbone interact. energy: -0.100 local terms energy: -285.770053 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 0.950000 Total energy: -763.615379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.615379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.615379 (E_RNA) where: Base-Base interactions energy: -503.347 where: short stacking energy: -230.283 Base-Backbone interact. energy: -0.410 local terms energy: -259.858243 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -719.199437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.199437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.199437 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -205.045 Base-Backbone interact. energy: 0.598 local terms energy: -276.006626 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -642.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078404 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -182.642 Base-Backbone interact. energy: -1.472 local terms energy: -230.056085 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.100000 Total energy: -559.910748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910748 (E_RNA) where: Base-Base interactions energy: -320.724 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.359 local terms energy: -238.827610 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -449.502018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.502018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502018 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -134.066 Base-Backbone interact. energy: 0.017 local terms energy: -193.845564 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -385.555664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555664 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -118.012 Base-Backbone interact. energy: 0.795 local terms energy: -187.835405 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -263.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852290 (E_RNA) where: Base-Base interactions energy: -102.253 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.206 local terms energy: -161.490628 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -267.710167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710167 (E_RNA) where: Base-Base interactions energy: -106.711 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.904 local terms energy: -160.534728 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: 8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -240.985726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.985726 (E_RNA) where: Base-Base interactions energy: -95.865 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.896 local terms energy: -145.632475 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: 5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -892.742448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.742448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.742448 (E_RNA) where: Base-Base interactions energy: -616.957 where: short stacking energy: -257.680 Base-Backbone interact. energy: -0.457 local terms energy: -275.835210 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -71.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -757.183256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.183256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.183256 (E_RNA) where: Base-Base interactions energy: -497.079 where: short stacking energy: -228.784 Base-Backbone interact. energy: -0.599 local terms energy: -259.505613 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.000000 Total energy: -713.994709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.994709 (E_RNA) where: Base-Base interactions energy: -468.043 where: short stacking energy: -226.585 Base-Backbone interact. energy: 0.413 local terms energy: -246.365039 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -683.524735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.524735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.524735 (E_RNA) where: Base-Base interactions energy: -456.190 where: short stacking energy: -204.731 Base-Backbone interact. energy: -0.832 local terms energy: -226.502456 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -542.913400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913400 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.944 local terms energy: -220.737384 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.150000 Total energy: -452.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.392581 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -136.169 Base-Backbone interact. energy: -1.206 local terms energy: -197.803718 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.200000 Total energy: -396.308587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.308587 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.465 local terms energy: -188.333303 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -288.738233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.738233 (E_RNA) where: Base-Base interactions energy: -123.713 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.678 local terms energy: -164.347320 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: 3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -225.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894152 (E_RNA) where: Base-Base interactions energy: -74.924 where: short stacking energy: -70.552 Base-Backbone interact. energy: 0.667 local terms energy: -152.128835 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: 5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -226.514903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.514903 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.822 local terms energy: -154.910487 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -869.812647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.812647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.812647 (E_RNA) where: Base-Base interactions energy: -588.842 where: short stacking energy: -260.633 Base-Backbone interact. energy: -0.433 local terms energy: -280.537400 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -746.170229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.170229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.170229 (E_RNA) where: Base-Base interactions energy: -504.298 where: short stacking energy: -242.005 Base-Backbone interact. energy: 1.736 local terms energy: -243.607911 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -744.361393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.361393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.361393 (E_RNA) where: Base-Base interactions energy: -474.983 where: short stacking energy: -218.858 Base-Backbone interact. energy: -0.992 local terms energy: -268.386175 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.050000 Total energy: -685.307182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.307182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.307182 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.770 local terms energy: -232.187581 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.100000 Total energy: -544.168062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.168062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168062 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -156.067 Base-Backbone interact. energy: 0.312 local terms energy: -207.441309 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -404.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761468 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -128.242 Base-Backbone interact. energy: 3.069 local terms energy: -187.563493 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.200000 Total energy: -405.982737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.982737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.982737 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -122.513 Base-Backbone interact. energy: 1.692 local terms energy: -175.425679 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.250000 Total energy: -280.287234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.287234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287234 (E_RNA) where: Base-Base interactions energy: -130.553 where: short stacking energy: -97.987 Base-Backbone interact. energy: 0.280 local terms energy: -151.107635 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 7.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -255.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666251 (E_RNA) where: Base-Base interactions energy: -87.896 where: short stacking energy: -78.042 Base-Backbone interact. energy: 0.388 local terms energy: -168.158989 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -223.629374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.629374 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.366 local terms energy: -136.245749 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: 9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -875.415001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.415001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.415001 (E_RNA) where: Base-Base interactions energy: -588.410 where: short stacking energy: -255.359 Base-Backbone interact. energy: -0.254 local terms energy: -286.751653 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -750.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.024194 (E_RNA) where: Base-Base interactions energy: -473.495 where: short stacking energy: -224.509 Base-Backbone interact. energy: -1.062 local terms energy: -275.467579 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -714.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.615863 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -223.265 Base-Backbone interact. energy: -1.284 local terms energy: -266.693106 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -710.627126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.627126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.627126 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.305 local terms energy: -241.030646 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -565.167890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167890 (E_RNA) where: Base-Base interactions energy: -348.944 where: short stacking energy: -181.453 Base-Backbone interact. energy: -2.003 local terms energy: -214.221549 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.150000 Total energy: -457.558210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.558210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.558210 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -144.309 Base-Backbone interact. energy: 1.346 local terms energy: -214.300805 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -390.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.302793 (E_RNA) where: Base-Base interactions energy: -203.366 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.181 local terms energy: -186.756284 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.250000 Total energy: -305.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.301604 (E_RNA) where: Base-Base interactions energy: -145.206 where: short stacking energy: -108.251 Base-Backbone interact. energy: 3.173 local terms energy: -163.268635 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -262.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.912037 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -90.840 Base-Backbone interact. energy: 1.497 local terms energy: -154.680639 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.350000 Total energy: -231.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006817 (E_RNA) where: Base-Base interactions energy: -88.896 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.717 local terms energy: -141.394175 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -861.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.790354 (E_RNA) where: Base-Base interactions energy: -594.914 where: short stacking energy: -261.522 Base-Backbone interact. energy: -0.480 local terms energy: -266.396014 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.950000 Total energy: -762.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.569470 (E_RNA) where: Base-Base interactions energy: -489.050 where: short stacking energy: -237.785 Base-Backbone interact. energy: -0.778 local terms energy: -273.178817 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -715.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.277071 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.531 local terms energy: -255.503082 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.050000 Total energy: -686.797169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.797169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.797169 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -223.847 Base-Backbone interact. energy: -0.802 local terms energy: -250.175089 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -533.541018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.541018 (E_RNA) where: Base-Base interactions energy: -322.493 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.402 local terms energy: -210.645967 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.150000 Total energy: -443.889093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.889093 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.560 local terms energy: -212.136224 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -387.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.080465 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -107.803 Base-Backbone interact. energy: 2.334 local terms energy: -179.450364 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.250000 Total energy: -259.984731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.984731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.984731 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -55.831 Base-Backbone interact. energy: -0.484 local terms energy: -173.821513 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -273.466818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.466818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.466818 (E_RNA) where: Base-Base interactions energy: -111.994 where: short stacking energy: -106.040 Base-Backbone interact. energy: 1.746 local terms energy: -163.218163 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -229.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.936537 (E_RNA) where: Base-Base interactions energy: -81.004 where: short stacking energy: -68.404 Base-Backbone interact. energy: 1.523 local terms energy: -150.455631 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: 8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -876.007795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.007795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.007795 (E_RNA) where: Base-Base interactions energy: -601.170 where: short stacking energy: -252.583 Base-Backbone interact. energy: -0.785 local terms energy: -274.052658 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 0.950000 Total energy: -772.385302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.385302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.385302 (E_RNA) where: Base-Base interactions energy: -510.434 where: short stacking energy: -224.303 Base-Backbone interact. energy: -0.139 local terms energy: -261.812660 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.000000 Total energy: -732.032868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.032868 (E_RNA) where: Base-Base interactions energy: -477.600 where: short stacking energy: -222.342 Base-Backbone interact. energy: -0.591 local terms energy: -253.841584 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.050000 Total energy: -665.920158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.920158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.920158 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.766 local terms energy: -237.475213 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -531.767271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767271 (E_RNA) where: Base-Base interactions energy: -308.922 where: short stacking energy: -172.454 Base-Backbone interact. energy: 0.139 local terms energy: -222.984616 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -431.952221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.952221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.952221 (E_RNA) where: Base-Base interactions energy: -232.482 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.026 local terms energy: -199.443719 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -407.905775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.905775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.905775 (E_RNA) where: Base-Base interactions energy: -207.791 where: short stacking energy: -125.127 Base-Backbone interact. energy: -2.963 local terms energy: -197.151502 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -271.821211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.821211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.821211 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -81.576 Base-Backbone interact. energy: 0.040 local terms energy: -161.358456 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.300000 Total energy: -243.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.278059 (E_RNA) where: Base-Base interactions energy: -114.132 where: short stacking energy: -99.713 Base-Backbone interact. energy: 1.818 local terms energy: -130.964068 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.350000 Total energy: -232.765808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.765808 (E_RNA) where: Base-Base interactions energy: -79.308 where: short stacking energy: -75.501 Base-Backbone interact. energy: 5.340 local terms energy: -158.797289 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -906.712523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.712523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.712523 (E_RNA) where: Base-Base interactions energy: -623.123 where: short stacking energy: -264.671 Base-Backbone interact. energy: -0.486 local terms energy: -283.104122 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 0.950000 Total energy: -742.922276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.922276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.922276 (E_RNA) where: Base-Base interactions energy: -483.665 where: short stacking energy: -223.105 Base-Backbone interact. energy: -0.228 local terms energy: -259.029010 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.000000 Total energy: -714.186963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.186963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.186963 (E_RNA) where: Base-Base interactions energy: -463.566 where: short stacking energy: -205.993 Base-Backbone interact. energy: 0.008 local terms energy: -250.628584 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.050000 Total energy: -665.227989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.227989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227989 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -195.228 Base-Backbone interact. energy: -0.976 local terms energy: -233.416748 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -538.615529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615529 (E_RNA) where: Base-Base interactions energy: -319.228 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.281 local terms energy: -219.105962 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -408.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.929940 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -127.993 Base-Backbone interact. energy: 1.347 local terms energy: -209.108582 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -401.571417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571417 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -134.786 Base-Backbone interact. energy: 1.281 local terms energy: -200.179575 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -271.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.086992 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.459 local terms energy: -153.955774 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: 8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -241.477851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.477851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.477851 (E_RNA) where: Base-Base interactions energy: -64.436 where: short stacking energy: -64.020 Base-Backbone interact. energy: 0.407 local terms energy: -178.121633 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: 7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -218.872840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.872840 (E_RNA) where: Base-Base interactions energy: -83.424 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.787 local terms energy: -134.662384 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: 10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -875.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.576664 (E_RNA) where: Base-Base interactions energy: -593.012 where: short stacking energy: -264.759 Base-Backbone interact. energy: -0.147 local terms energy: -282.417420 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 0.950000 Total energy: -755.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.954393 (E_RNA) where: Base-Base interactions energy: -483.509 where: short stacking energy: -229.819 Base-Backbone interact. energy: -0.977 local terms energy: -271.467963 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -744.921161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.921161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.921161 (E_RNA) where: Base-Base interactions energy: -482.702 where: short stacking energy: -236.287 Base-Backbone interact. energy: 0.821 local terms energy: -263.040709 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -56.704 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -684.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.396931 (E_RNA) where: Base-Base interactions energy: -456.603 where: short stacking energy: -211.926 Base-Backbone interact. energy: -0.383 local terms energy: -227.411016 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -542.261211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261211 (E_RNA) where: Base-Base interactions energy: -323.587 where: short stacking energy: -206.490 Base-Backbone interact. energy: 0.590 local terms energy: -219.264451 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.150000 Total energy: -397.949915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.949915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.949915 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -138.699 Base-Backbone interact. energy: -0.444 local terms energy: -193.015365 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -358.886538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886538 (E_RNA) where: Base-Base interactions energy: -164.055 where: short stacking energy: -97.083 Base-Backbone interact. energy: -1.198 local terms energy: -193.633955 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.250000 Total energy: -256.179572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.179572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.179572 (E_RNA) where: Base-Base interactions energy: -107.615 where: short stacking energy: -87.754 Base-Backbone interact. energy: 1.182 local terms energy: -149.747059 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: 9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -243.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.363612 (E_RNA) where: Base-Base interactions energy: -114.635 where: short stacking energy: -91.450 Base-Backbone interact. energy: 1.876 local terms energy: -130.605217 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -214.534498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.534498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.534498 (E_RNA) where: Base-Base interactions energy: -78.327 where: short stacking energy: -53.433 Base-Backbone interact. energy: 2.788 local terms energy: -139.457538 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: 9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -875.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.044025 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -248.272 Base-Backbone interact. energy: -0.991 local terms energy: -291.002500 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 0.950000 Total energy: -732.749801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.749801 (E_RNA) where: Base-Base interactions energy: -468.273 where: short stacking energy: -218.368 Base-Backbone interact. energy: -0.216 local terms energy: -264.261313 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -732.448992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.448992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.448992 (E_RNA) where: Base-Base interactions energy: -481.099 where: short stacking energy: -222.259 Base-Backbone interact. energy: -0.455 local terms energy: -250.894606 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.000 (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: -714.446116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.446116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.446116 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -204.634 Base-Backbone interact. energy: -0.400 local terms energy: -254.922517 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.100000 Total energy: -530.076705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.076705 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.522 local terms energy: -214.910617 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -391.468939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.468939 (E_RNA) where: Base-Base interactions energy: -193.542 where: short stacking energy: -130.550 Base-Backbone interact. energy: 1.000 local terms energy: -198.926927 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.200000 Total energy: -402.738916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.738916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.738916 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -114.756 Base-Backbone interact. energy: 0.274 local terms energy: -192.735718 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -266.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.766085 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -99.840 Base-Backbone interact. energy: 0.386 local terms energy: -158.841722 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.300000 Total energy: -259.473563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473563 (E_RNA) where: Base-Base interactions energy: -82.355 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.081 local terms energy: -177.037701 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -219.210031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.210031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.210031 (E_RNA) where: Base-Base interactions energy: -71.483 where: short stacking energy: -60.337 Base-Backbone interact. energy: -1.251 local terms energy: -147.813367 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: 7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -859.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.332957 (E_RNA) where: Base-Base interactions energy: -585.777 where: short stacking energy: -242.301 Base-Backbone interact. energy: -0.434 local terms energy: -273.121666 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -58.774 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -749.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.116123 (E_RNA) where: Base-Base interactions energy: -497.292 where: short stacking energy: -219.246 Base-Backbone interact. energy: 1.758 local terms energy: -253.581798 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.000000 Total energy: -709.201728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.201728 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -218.637 Base-Backbone interact. energy: -2.037 local terms energy: -264.386803 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.050000 Total energy: -701.763311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.763311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.763311 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -204.453 Base-Backbone interact. energy: -0.396 local terms energy: -242.966200 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -53.784 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -563.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892244 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -173.886 Base-Backbone interact. energy: -1.248 local terms energy: -231.414132 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -37.306 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -419.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.924862 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.241 local terms energy: -210.726500 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -399.168309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.168309 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -129.904 Base-Backbone interact. energy: 1.220 local terms energy: -165.147338 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -248.033271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.033271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.033271 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -72.548 Base-Backbone interact. energy: 1.159 local terms energy: -153.677987 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -226.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157100 (E_RNA) where: Base-Base interactions energy: -70.749 where: short stacking energy: -63.523 Base-Backbone interact. energy: -2.105 local terms energy: -153.303145 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 9.374 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.350000 Total energy: -239.397588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.397588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.397588 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.226 local terms energy: -142.639327 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: 3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -860.700824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.700824 (E_RNA) where: Base-Base interactions energy: -573.689 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.275 local terms energy: -286.736814 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -744.175937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.175937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.175937 (E_RNA) where: Base-Base interactions energy: -480.741 where: short stacking energy: -222.556 Base-Backbone interact. energy: -0.058 local terms energy: -263.377341 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.000000 Total energy: -708.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.289656 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -207.927 Base-Backbone interact. energy: -0.992 local terms energy: -255.979328 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.050000 Total energy: -687.231941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.231941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.231941 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -204.097 Base-Backbone interact. energy: 0.877 local terms energy: -243.265341 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.100000 Total energy: -556.527090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527090 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -177.122 Base-Backbone interact. energy: -0.471 local terms energy: -225.806485 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.150000 Total energy: -378.800185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800185 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -104.817 Base-Backbone interact. energy: -1.484 local terms energy: -210.148768 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -409.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.344227 (E_RNA) where: Base-Base interactions energy: -207.804 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.434 local terms energy: -204.257713 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -254.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995837 (E_RNA) where: Base-Base interactions energy: -91.170 where: short stacking energy: -76.732 Base-Backbone interact. energy: 2.288 local terms energy: -166.113468 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: 1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -217.587532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.587532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587532 (E_RNA) where: Base-Base interactions energy: -66.581 where: short stacking energy: -60.484 Base-Backbone interact. energy: 1.680 local terms energy: -153.332304 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: 10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -238.300371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.300371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.300371 (E_RNA) where: Base-Base interactions energy: -83.044 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.455 local terms energy: -154.801963 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -860.977465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.977465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.977465 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -268.047 Base-Backbone interact. energy: -1.201 local terms energy: -282.877846 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 0.950000 Total energy: -745.390093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.390093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.390093 (E_RNA) where: Base-Base interactions energy: -489.805 where: short stacking energy: -219.583 Base-Backbone interact. energy: -2.084 local terms energy: -253.501478 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.000000 Total energy: -701.431745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.431745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431745 (E_RNA) where: Base-Base interactions energy: -457.643 where: short stacking energy: -217.637 Base-Backbone interact. energy: -0.807 local terms energy: -242.982002 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -54.700 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -709.409030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.409030 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -201.123 Base-Backbone interact. energy: -1.073 local terms energy: -237.455223 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.286943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286943 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -176.298 Base-Backbone interact. energy: -1.374 local terms energy: -238.511155 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -397.165570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.165570 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.417 local terms energy: -196.142138 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -364.443230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443230 (E_RNA) where: Base-Base interactions energy: -169.475 where: short stacking energy: -108.329 Base-Backbone interact. energy: 1.927 local terms energy: -196.895229 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.250000 Total energy: -273.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.151524 (E_RNA) where: Base-Base interactions energy: -104.760 where: short stacking energy: -75.713 Base-Backbone interact. energy: 0.534 local terms energy: -168.925434 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: 3.728 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -233.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.267432 (E_RNA) where: Base-Base interactions energy: -96.418 where: short stacking energy: -71.130 Base-Backbone interact. energy: 5.952 local terms energy: -144.099084 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: 8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -233.167884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167884 (E_RNA) where: Base-Base interactions energy: -94.997 where: short stacking energy: -68.754 Base-Backbone interact. energy: 0.165 local terms energy: -138.336170 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: 17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -863.505725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.505725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.505725 (E_RNA) where: Base-Base interactions energy: -580.697 where: short stacking energy: -249.303 Base-Backbone interact. energy: -1.493 local terms energy: -281.315444 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 0.950000 Total energy: -750.156005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.156005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.156005 (E_RNA) where: Base-Base interactions energy: -510.225 where: short stacking energy: -242.531 Base-Backbone interact. energy: 4.233 local terms energy: -244.164890 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.000000 Total energy: -757.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.853245 (E_RNA) where: Base-Base interactions energy: -489.473 where: short stacking energy: -228.953 Base-Backbone interact. energy: -2.091 local terms energy: -266.289729 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.050000 Total energy: -674.914888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.914888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.914888 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -208.962 Base-Backbone interact. energy: -0.550 local terms energy: -248.423927 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.100000 Total energy: -558.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.751301 (E_RNA) where: Base-Base interactions energy: -331.751 where: short stacking energy: -181.888 Base-Backbone interact. energy: 0.135 local terms energy: -227.135475 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.150000 Total energy: -363.121544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.121544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121544 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.970 local terms energy: -186.910331 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -339.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.154823 (E_RNA) where: Base-Base interactions energy: -150.972 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.577 local terms energy: -187.606143 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -261.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.192352 (E_RNA) where: Base-Base interactions energy: -103.049 where: short stacking energy: -92.756 Base-Backbone interact. energy: 2.008 local terms energy: -160.150928 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: 4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -268.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.891513 (E_RNA) where: Base-Base interactions energy: -117.058 where: short stacking energy: -83.036 Base-Backbone interact. energy: -1.005 local terms energy: -150.827874 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 2.793 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.350000 Total energy: -223.628511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.628511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.628511 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.679 local terms energy: -153.786538 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: 13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -866.811132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.811132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.811132 (E_RNA) where: Base-Base interactions energy: -588.302 where: short stacking energy: -254.725 Base-Backbone interact. energy: -0.150 local terms energy: -278.359212 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -738.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.129028 (E_RNA) where: Base-Base interactions energy: -502.025 where: short stacking energy: -221.286 Base-Backbone interact. energy: 0.916 local terms energy: -237.019826 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.000000 Total energy: -741.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.761099 (E_RNA) where: Base-Base interactions energy: -473.064 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.917 local terms energy: -267.780669 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -686.277899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.277899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277899 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -193.030 Base-Backbone interact. energy: 2.694 local terms energy: -240.535833 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -562.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995919 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.622 local terms energy: -220.680509 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -402.426483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.426483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.426483 (E_RNA) where: Base-Base interactions energy: -212.852 where: short stacking energy: -114.303 Base-Backbone interact. energy: -1.600 local terms energy: -187.974989 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.200000 Total energy: -354.430560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.430560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.430560 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.919 local terms energy: -201.830134 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.250000 Total energy: -263.516631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.516631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.516631 (E_RNA) where: Base-Base interactions energy: -96.566 where: short stacking energy: -86.632 Base-Backbone interact. energy: 1.102 local terms energy: -168.053319 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.300000 Total energy: -259.450372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.450372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.450372 (E_RNA) where: Base-Base interactions energy: -99.879 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.498 local terms energy: -159.073847 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -215.507043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.507043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.507043 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.572 local terms energy: -132.077155 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -839.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.515165 (E_RNA) where: Base-Base interactions energy: -565.077 where: short stacking energy: -238.742 Base-Backbone interact. energy: -0.137 local terms energy: -274.301752 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -766.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.122620 (E_RNA) where: Base-Base interactions energy: -509.381 where: short stacking energy: -245.133 Base-Backbone interact. energy: -0.488 local terms energy: -256.253739 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.000000 Total energy: -736.576354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.576354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.576354 (E_RNA) where: Base-Base interactions energy: -498.789 where: short stacking energy: -236.923 Base-Backbone interact. energy: -0.351 local terms energy: -237.436579 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.050000 Total energy: -695.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.970109 (E_RNA) where: Base-Base interactions energy: -452.442 where: short stacking energy: -212.399 Base-Backbone interact. energy: 0.279 local terms energy: -243.807046 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -542.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682523 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.249 local terms energy: -221.722969 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.150000 Total energy: -388.856432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856432 (E_RNA) where: Base-Base interactions energy: -189.052 where: short stacking energy: -116.962 Base-Backbone interact. energy: -1.007 local terms energy: -198.797553 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -333.636776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.636776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.636776 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -105.015 Base-Backbone interact. energy: -1.661 local terms energy: -173.595593 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -242.578185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.578185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.578185 (E_RNA) where: Base-Base interactions energy: -79.999 where: short stacking energy: -73.241 Base-Backbone interact. energy: 0.615 local terms energy: -163.193398 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: 8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -230.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.396273 (E_RNA) where: Base-Base interactions energy: -62.254 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.840 local terms energy: -167.302415 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: 9.530 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -242.237800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.237800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.237800 (E_RNA) where: Base-Base interactions energy: -106.771 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.213 local terms energy: -135.253854 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -872.897263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.897263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.897263 (E_RNA) where: Base-Base interactions energy: -590.407 where: short stacking energy: -256.505 Base-Backbone interact. energy: 2.265 local terms energy: -284.755340 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 0.950000 Total energy: -737.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.043783 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -225.217 Base-Backbone interact. energy: 2.558 local terms energy: -270.412619 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -733.693736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.693736 (E_RNA) where: Base-Base interactions energy: -483.833 where: short stacking energy: -209.812 Base-Backbone interact. energy: 0.450 local terms energy: -250.311353 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.050000 Total energy: -675.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.652760 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -200.658 Base-Backbone interact. energy: 1.852 local terms energy: -241.467637 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -545.328759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328759 (E_RNA) where: Base-Base interactions energy: -313.915 where: short stacking energy: -186.132 Base-Backbone interact. energy: -0.306 local terms energy: -231.107591 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -376.910333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.910333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.910333 (E_RNA) where: Base-Base interactions energy: -180.433 where: short stacking energy: -114.507 Base-Backbone interact. energy: 2.349 local terms energy: -198.826803 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -352.420193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.420193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.420193 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -111.854 Base-Backbone interact. energy: 2.630 local terms energy: -196.804995 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -276.699048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.699048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.699048 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.139 local terms energy: -175.809104 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -237.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621138 (E_RNA) where: Base-Base interactions energy: -80.842 where: short stacking energy: -63.605 Base-Backbone interact. energy: 0.986 local terms energy: -157.765193 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -223.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.006824 (E_RNA) where: Base-Base interactions energy: -85.694 where: short stacking energy: -70.547 Base-Backbone interact. energy: -1.235 local terms energy: -136.077524 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: 5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -865.684043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.684043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.684043 (E_RNA) where: Base-Base interactions energy: -577.683 where: short stacking energy: -236.806 Base-Backbone interact. energy: -0.274 local terms energy: -287.726826 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 0.950000 Total energy: -780.570646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.570646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.570646 (E_RNA) where: Base-Base interactions energy: -511.578 where: short stacking energy: -233.761 Base-Backbone interact. energy: -0.460 local terms energy: -268.533043 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -730.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.117771 (E_RNA) where: Base-Base interactions energy: -486.424 where: short stacking energy: -218.174 Base-Backbone interact. energy: -0.313 local terms energy: -243.501355 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -661.215782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.215782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.215782 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -171.334 Base-Backbone interact. energy: 1.320 local terms energy: -254.107922 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.741272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741272 (E_RNA) where: Base-Base interactions energy: -311.308 where: short stacking energy: -184.379 Base-Backbone interact. energy: -1.166 local terms energy: -231.266940 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.150000 Total energy: -420.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.956787 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.191 local terms energy: -206.506895 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.200000 Total energy: -330.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366980 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -99.867 Base-Backbone interact. energy: 0.096 local terms energy: -187.420064 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -260.766401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.766401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.766401 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -67.774 Base-Backbone interact. energy: -2.421 local terms energy: -173.507237 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: 6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -247.502370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.502370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.502370 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.898 local terms energy: -158.133533 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -222.720464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.720464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.720464 (E_RNA) where: Base-Base interactions energy: -73.888 where: short stacking energy: -59.601 Base-Backbone interact. energy: 0.420 local terms energy: -149.391488 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: 11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -868.864719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.864719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.864719 (E_RNA) where: Base-Base interactions energy: -598.831 where: short stacking energy: -258.470 Base-Backbone interact. energy: -0.287 local terms energy: -269.746444 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -762.864833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.864833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.864833 (E_RNA) where: Base-Base interactions energy: -489.513 where: short stacking energy: -228.756 Base-Backbone interact. energy: -0.159 local terms energy: -273.192671 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -741.835268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.835268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.835268 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -210.123 Base-Backbone interact. energy: -0.287 local terms energy: -262.277912 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -656.701289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.701289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.701289 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -185.330 Base-Backbone interact. energy: -0.857 local terms energy: -240.486856 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.100000 Total energy: -520.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704916 (E_RNA) where: Base-Base interactions energy: -293.589 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.189 local terms energy: -226.926962 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -402.738513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.738513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.738513 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.040 local terms energy: -192.356332 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -330.643176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.643176 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -108.661 Base-Backbone interact. energy: -0.508 local terms energy: -188.119402 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -264.463547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.463547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.463547 (E_RNA) where: Base-Base interactions energy: -98.626 where: short stacking energy: -58.885 Base-Backbone interact. energy: 0.842 local terms energy: -166.680426 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: 9.188 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.300000 Total energy: -253.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.695392 (E_RNA) where: Base-Base interactions energy: -98.156 where: short stacking energy: -85.605 Base-Backbone interact. energy: 0.158 local terms energy: -155.697447 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -231.292075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292075 (E_RNA) where: Base-Base interactions energy: -83.023 where: short stacking energy: -79.766 Base-Backbone interact. energy: -1.713 local terms energy: -146.556024 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: 8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -875.683692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.683692 (E_RNA) where: Base-Base interactions energy: -596.520 where: short stacking energy: -252.883 Base-Backbone interact. energy: -0.406 local terms energy: -278.757483 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 0.950000 Total energy: -769.300971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.300971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.300971 (E_RNA) where: Base-Base interactions energy: -502.958 where: short stacking energy: -225.930 Base-Backbone interact. energy: 0.171 local terms energy: -266.514407 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -744.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.134194 (E_RNA) where: Base-Base interactions energy: -474.889 where: short stacking energy: -228.035 Base-Backbone interact. energy: -0.324 local terms energy: -268.921184 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -66.614 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.050000 Total energy: -694.874377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.874377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.874377 (E_RNA) where: Base-Base interactions energy: -454.956 where: short stacking energy: -207.287 Base-Backbone interact. energy: -0.765 local terms energy: -239.360547 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -539.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111325 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.545 local terms energy: -210.680434 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.150000 Total energy: -435.386766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.386766 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.997 local terms energy: -209.260511 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.200000 Total energy: -321.482714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.482714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.482714 (E_RNA) where: Base-Base interactions energy: -151.597 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.566 local terms energy: -169.319866 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -268.534287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.534287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.534287 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -112.477 Base-Backbone interact. energy: 3.900 local terms energy: -150.248237 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: 8.777 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.300000 Total energy: -225.581582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.581582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.581582 (E_RNA) where: Base-Base interactions energy: -77.939 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.023 local terms energy: -148.331079 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: 14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -222.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.953576 (E_RNA) where: Base-Base interactions energy: -74.660 where: short stacking energy: -70.467 Base-Backbone interact. energy: 4.048 local terms energy: -152.342030 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: 9.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -881.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.690076 (E_RNA) where: Base-Base interactions energy: -592.076 where: short stacking energy: -251.557 Base-Backbone interact. energy: -0.241 local terms energy: -289.373294 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -783.505139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.505139 (E_RNA) where: Base-Base interactions energy: -513.853 where: short stacking energy: -229.236 Base-Backbone interact. energy: -0.770 local terms energy: -268.882247 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -731.929581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.929581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.929581 (E_RNA) where: Base-Base interactions energy: -469.960 where: short stacking energy: -211.172 Base-Backbone interact. energy: 0.065 local terms energy: -262.139813 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -697.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.033735 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -214.146 Base-Backbone interact. energy: -1.182 local terms energy: -254.276786 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -531.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551901 (E_RNA) where: Base-Base interactions energy: -320.616 where: short stacking energy: -170.973 Base-Backbone interact. energy: 5.399 local terms energy: -216.335600 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.150000 Total energy: -444.895802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.895802 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -136.865 Base-Backbone interact. energy: -1.976 local terms energy: -209.953097 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.200000 Total energy: -331.396898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396898 (E_RNA) where: Base-Base interactions energy: -138.264 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.477 local terms energy: -192.656120 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.250000 Total energy: -252.210249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.210249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.210249 (E_RNA) where: Base-Base interactions energy: -104.630 where: short stacking energy: -100.227 Base-Backbone interact. energy: 1.813 local terms energy: -151.510020 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -235.830363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.830363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.830363 (E_RNA) where: Base-Base interactions energy: -108.230 where: short stacking energy: -95.305 Base-Backbone interact. energy: 1.485 local terms energy: -129.084977 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: 6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -220.683168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.683168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.683168 (E_RNA) where: Base-Base interactions energy: -75.427 where: short stacking energy: -66.727 Base-Backbone interact. energy: 0.054 local terms energy: -145.635656 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: 8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -875.595385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.595385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.595385 (E_RNA) where: Base-Base interactions energy: -589.467 where: short stacking energy: -247.255 Base-Backbone interact. energy: -1.241 local terms energy: -284.888117 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -774.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.922520 (E_RNA) where: Base-Base interactions energy: -520.647 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.409 local terms energy: -253.867393 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -724.528751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.528751 (E_RNA) where: Base-Base interactions energy: -458.565 where: short stacking energy: -226.127 Base-Backbone interact. energy: 0.081 local terms energy: -266.044521 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -705.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.596496 (E_RNA) where: Base-Base interactions energy: -463.956 where: short stacking energy: -227.109 Base-Backbone interact. energy: -0.364 local terms energy: -241.358939 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -543.010643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010643 (E_RNA) where: Base-Base interactions energy: -335.676 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.200 local terms energy: -207.138696 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -459.187243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.187243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.187243 (E_RNA) where: Base-Base interactions energy: -225.780 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.409 local terms energy: -232.999054 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.200000 Total energy: -317.451632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.451632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.451632 (E_RNA) where: Base-Base interactions energy: -142.501 where: short stacking energy: -92.647 Base-Backbone interact. energy: 0.985 local terms energy: -175.936076 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.250000 Total energy: -264.440716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.440716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.440716 (E_RNA) where: Base-Base interactions energy: -88.470 where: short stacking energy: -85.133 Base-Backbone interact. energy: 0.431 local terms energy: -176.401754 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.300000 Total energy: -236.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.254782 (E_RNA) where: Base-Base interactions energy: -81.419 where: short stacking energy: -64.941 Base-Backbone interact. energy: 2.879 local terms energy: -157.714094 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: 6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -221.453819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.453819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.453819 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.941 local terms energy: -140.491143 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -868.005671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.005671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.005671 (E_RNA) where: Base-Base interactions energy: -586.412 where: short stacking energy: -252.420 Base-Backbone interact. energy: -0.458 local terms energy: -281.135691 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -785.361417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.361417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.361417 (E_RNA) where: Base-Base interactions energy: -512.322 where: short stacking energy: -246.026 Base-Backbone interact. energy: -0.208 local terms energy: -272.830733 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -713.472464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.472464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.472464 (E_RNA) where: Base-Base interactions energy: -458.158 where: short stacking energy: -209.477 Base-Backbone interact. energy: 0.149 local terms energy: -255.463038 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.050000 Total energy: -694.538176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.538176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.538176 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -208.777 Base-Backbone interact. energy: 0.354 local terms energy: -255.782598 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.659601 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -193.848 Base-Backbone interact. energy: 1.152 local terms energy: -226.929792 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -425.331650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.331650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.331650 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.479 local terms energy: -200.174911 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -291.080706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.080706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080706 (E_RNA) where: Base-Base interactions energy: -117.908 where: short stacking energy: -93.841 Base-Backbone interact. energy: -1.376 local terms energy: -171.796794 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -257.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.711302 (E_RNA) where: Base-Base interactions energy: -111.625 where: short stacking energy: -90.968 Base-Backbone interact. energy: 0.797 local terms energy: -146.884155 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -253.347852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.347852 (E_RNA) where: Base-Base interactions energy: -100.378 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.431 local terms energy: -153.038099 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -226.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.448468 (E_RNA) where: Base-Base interactions energy: -92.418 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.809 local terms energy: -133.221104 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -871.627516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.627516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.627516 (E_RNA) where: Base-Base interactions energy: -609.595 where: short stacking energy: -252.045 Base-Backbone interact. energy: 0.048 local terms energy: -266.160655 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -791.893501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.893501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.893501 (E_RNA) where: Base-Base interactions energy: -518.346 where: short stacking energy: -228.888 Base-Backbone interact. energy: 1.089 local terms energy: -274.635830 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -731.251764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.251764 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.661 local terms energy: -273.261189 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -694.834244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.834244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.834244 (E_RNA) where: Base-Base interactions energy: -458.597 where: short stacking energy: -207.224 Base-Backbone interact. energy: 2.600 local terms energy: -241.184620 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -534.231656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231656 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.459 local terms energy: -237.290993 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.150000 Total energy: -399.818765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.818765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.818765 (E_RNA) where: Base-Base interactions energy: -195.381 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.377 local terms energy: -204.061007 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.200000 Total energy: -287.647702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.647702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.647702 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -83.890 Base-Backbone interact. energy: -1.850 local terms energy: -161.984416 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: 4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -257.517608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.517608 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -93.103 Base-Backbone interact. energy: -1.292 local terms energy: -160.593367 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -239.760014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.760014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.760014 (E_RNA) where: Base-Base interactions energy: -97.965 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.731 local terms energy: -141.064760 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: 7.978 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.350000 Total energy: -222.662436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662436 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -59.960 Base-Backbone interact. energy: -0.653 local terms energy: -152.723123 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -864.542800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.542800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.542800 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -247.238 Base-Backbone interact. energy: -0.304 local terms energy: -291.468402 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -763.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.755937 (E_RNA) where: Base-Base interactions energy: -491.180 where: short stacking energy: -223.023 Base-Backbone interact. energy: -0.484 local terms energy: -272.091999 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -730.705005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.705005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.705005 (E_RNA) where: Base-Base interactions energy: -477.412 where: short stacking energy: -240.804 Base-Backbone interact. energy: 0.190 local terms energy: -253.483016 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -687.779561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.779561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.779561 (E_RNA) where: Base-Base interactions energy: -449.200 where: short stacking energy: -218.922 Base-Backbone interact. energy: 0.253 local terms energy: -238.893275 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -28.778 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: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -519.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398560 (E_RNA) where: Base-Base interactions energy: -301.478 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.508 local terms energy: -217.618436 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -387.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297739 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -114.250 Base-Backbone interact. energy: 0.153 local terms energy: -215.829839 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -300.925048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.925048 (E_RNA) where: Base-Base interactions energy: -132.302 where: short stacking energy: -101.615 Base-Backbone interact. energy: 0.320 local terms energy: -168.943321 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -276.565820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.565820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.565820 (E_RNA) where: Base-Base interactions energy: -117.471 where: short stacking energy: -75.029 Base-Backbone interact. energy: 1.597 local terms energy: -160.692053 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -252.290846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.290846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.290846 (E_RNA) where: Base-Base interactions energy: -99.697 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.729 local terms energy: -153.619000 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: 8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -217.034883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034883 (E_RNA) where: Base-Base interactions energy: -82.164 where: short stacking energy: -70.635 Base-Backbone interact. energy: 2.476 local terms energy: -137.347673 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: 12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -879.165242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.165242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.165242 (E_RNA) where: Base-Base interactions energy: -596.508 where: short stacking energy: -260.778 Base-Backbone interact. energy: -0.180 local terms energy: -282.606010 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -747.698224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.698224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.698224 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -224.855 Base-Backbone interact. energy: -1.051 local terms energy: -262.131372 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -700.340183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.340183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.340183 (E_RNA) where: Base-Base interactions energy: -454.813 where: short stacking energy: -205.641 Base-Backbone interact. energy: -0.583 local terms energy: -244.943776 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -716.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.883095 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -201.234 Base-Backbone interact. energy: -1.950 local terms energy: -266.208955 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -538.347525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.347525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347525 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.320 local terms energy: -212.767084 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -405.216763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.216763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.216763 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -121.101 Base-Backbone interact. energy: -1.094 local terms energy: -195.197162 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.200000 Total energy: -302.898458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.898458 (E_RNA) where: Base-Base interactions energy: -129.528 where: short stacking energy: -90.397 Base-Backbone interact. energy: -2.062 local terms energy: -171.915035 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -299.068705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.068705 (E_RNA) where: Base-Base interactions energy: -127.492 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.878 local terms energy: -170.698459 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -242.828788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.828788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.828788 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -73.481 Base-Backbone interact. energy: 2.717 local terms energy: -170.318303 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: 1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -238.417199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.417199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417199 (E_RNA) where: Base-Base interactions energy: -108.101 where: short stacking energy: -75.037 Base-Backbone interact. energy: -1.446 local terms energy: -128.869932 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: 7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -890.281061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.281061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.281061 (E_RNA) where: Base-Base interactions energy: -614.459 where: short stacking energy: -260.484 Base-Backbone interact. energy: -0.334 local terms energy: -275.488114 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 0.950000 Total energy: -739.198644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.198644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.198644 (E_RNA) where: Base-Base interactions energy: -466.863 where: short stacking energy: -230.362 Base-Backbone interact. energy: -1.125 local terms energy: -271.295448 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -743.080421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.080421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.080421 (E_RNA) where: Base-Base interactions energy: -496.591 where: short stacking energy: -220.651 Base-Backbone interact. energy: -0.613 local terms energy: -245.876191 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.050000 Total energy: -693.585679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.585679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.585679 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -206.919 Base-Backbone interact. energy: -0.162 local terms energy: -248.387489 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -557.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753691 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.661 local terms energy: -227.748296 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -386.589933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589933 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -114.854 Base-Backbone interact. energy: 0.486 local terms energy: -187.957686 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -319.339004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339004 (E_RNA) where: Base-Base interactions energy: -128.323 where: short stacking energy: -104.688 Base-Backbone interact. energy: 1.023 local terms energy: -192.039066 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -270.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.468604 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.353 local terms energy: -175.875621 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -270.983100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.983100 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -87.550 Base-Backbone interact. energy: 4.517 local terms energy: -163.527120 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -249.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.293016 (E_RNA) where: Base-Base interactions energy: -104.580 where: short stacking energy: -56.822 Base-Backbone interact. energy: -1.609 local terms energy: -143.275748 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: 13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -879.697637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.697637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.697637 (E_RNA) where: Base-Base interactions energy: -586.886 where: short stacking energy: -262.724 Base-Backbone interact. energy: -0.143 local terms energy: -292.668851 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 0.950000 Total energy: -763.185148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.185148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.185148 (E_RNA) where: Base-Base interactions energy: -484.401 where: short stacking energy: -241.948 Base-Backbone interact. energy: -0.543 local terms energy: -278.241644 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -770.238971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.238971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.238971 (E_RNA) where: Base-Base interactions energy: -518.764 where: short stacking energy: -204.398 Base-Backbone interact. energy: 0.184 local terms energy: -251.659202 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -688.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.120143 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -210.599 Base-Backbone interact. energy: 0.664 local terms energy: -242.726189 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -565.059811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059811 (E_RNA) where: Base-Base interactions energy: -330.152 where: short stacking energy: -180.373 Base-Backbone interact. energy: 0.560 local terms energy: -235.467773 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -394.411403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.411403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.411403 (E_RNA) where: Base-Base interactions energy: -218.062 where: short stacking energy: -125.947 Base-Backbone interact. energy: -1.442 local terms energy: -176.049685 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -281.230124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230124 (E_RNA) where: Base-Base interactions energy: -125.740 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.126 local terms energy: -155.556992 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -296.456767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.456767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.456767 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -103.076 Base-Backbone interact. energy: 1.950 local terms energy: -166.919252 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.300000 Total energy: -312.958656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.958656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.958656 (E_RNA) where: Base-Base interactions energy: -161.798 where: short stacking energy: -96.426 Base-Backbone interact. energy: 0.169 local terms energy: -151.328808 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.350000 Total energy: -216.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551784 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -67.685 Base-Backbone interact. energy: 2.035 local terms energy: -141.269881 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -868.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.321595 (E_RNA) where: Base-Base interactions energy: -579.931 where: short stacking energy: -254.548 Base-Backbone interact. energy: -1.187 local terms energy: -287.202950 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -775.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.214560 (E_RNA) where: Base-Base interactions energy: -522.283 where: short stacking energy: -215.223 Base-Backbone interact. energy: -0.816 local terms energy: -252.114937 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -725.413270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.413270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.413270 (E_RNA) where: Base-Base interactions energy: -472.990 where: short stacking energy: -232.758 Base-Backbone interact. energy: -0.195 local terms energy: -252.227808 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.050000 Total energy: -705.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.542993 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.196 local terms energy: -254.968279 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -549.408764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.408764 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.120 local terms energy: -236.768224 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -375.811970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.811970 (E_RNA) where: Base-Base interactions energy: -188.792 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.003 local terms energy: -187.016953 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -285.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.433976 (E_RNA) where: Base-Base interactions energy: -121.378 where: short stacking energy: -94.957 Base-Backbone interact. energy: -1.403 local terms energy: -165.795503 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -270.831683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.831683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.831683 (E_RNA) where: Base-Base interactions energy: -111.391 where: short stacking energy: -83.749 Base-Backbone interact. energy: 3.587 local terms energy: -163.027064 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -302.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.535899 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -82.612 Base-Backbone interact. energy: 0.875 local terms energy: -171.078377 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: 5.152 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.350000 Total energy: -238.659326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.659326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.659326 (E_RNA) where: Base-Base interactions energy: -76.501 where: short stacking energy: -70.472 Base-Backbone interact. energy: 1.703 local terms energy: -163.861230 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -883.488653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.488653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.488653 (E_RNA) where: Base-Base interactions energy: -596.134 where: short stacking energy: -256.932 Base-Backbone interact. energy: -0.294 local terms energy: -287.060562 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -815.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.555196 (E_RNA) where: Base-Base interactions energy: -557.842 where: short stacking energy: -208.496 Base-Backbone interact. energy: 0.130 local terms energy: -257.843033 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -706.218935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.218935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.218935 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.286 local terms energy: -261.015123 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -681.487891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.487891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.487891 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -214.023 Base-Backbone interact. energy: -0.326 local terms energy: -253.944263 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -518.457511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.457511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457511 (E_RNA) where: Base-Base interactions energy: -305.334 where: short stacking energy: -165.889 Base-Backbone interact. energy: 0.762 local terms energy: -214.506163 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -373.125758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.125758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.125758 (E_RNA) where: Base-Base interactions energy: -177.797 where: short stacking energy: -103.519 Base-Backbone interact. energy: -1.425 local terms energy: -196.196689 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -306.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.110223 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -97.120 Base-Backbone interact. energy: -1.166 local terms energy: -175.987515 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -277.463755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463755 (E_RNA) where: Base-Base interactions energy: -109.022 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.186 local terms energy: -170.364230 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: 2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -243.806678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.806678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.806678 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -86.072 Base-Backbone interact. energy: -1.292 local terms energy: -142.966012 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -253.969624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.969624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.969624 (E_RNA) where: Base-Base interactions energy: -101.740 where: short stacking energy: -69.143 Base-Backbone interact. energy: 0.733 local terms energy: -152.961999 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: 11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -893.408762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.408762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.408762 (E_RNA) where: Base-Base interactions energy: -607.118 where: short stacking energy: -256.408 Base-Backbone interact. energy: -0.875 local terms energy: -285.415650 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 0.950000 Total energy: -807.224531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.224531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.224531 (E_RNA) where: Base-Base interactions energy: -538.342 where: short stacking energy: -233.415 Base-Backbone interact. energy: -0.008 local terms energy: -268.874242 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.000000 Total energy: -761.092643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.092643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.092643 (E_RNA) where: Base-Base interactions energy: -488.026 where: short stacking energy: -230.621 Base-Backbone interact. energy: 1.559 local terms energy: -274.625769 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.050000 Total energy: -718.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.160285 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -231.912 Base-Backbone interact. energy: 0.024 local terms energy: -249.107060 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -564.138221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138221 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -173.351 Base-Backbone interact. energy: -1.154 local terms energy: -237.538327 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.150000 Total energy: -356.097103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.097103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.097103 (E_RNA) where: Base-Base interactions energy: -166.258 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.481 local terms energy: -189.357364 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.200000 Total energy: -332.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.680532 (E_RNA) where: Base-Base interactions energy: -165.528 where: short stacking energy: -105.373 Base-Backbone interact. energy: -1.559 local terms energy: -165.592832 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.250000 Total energy: -263.519962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.519962 (E_RNA) where: Base-Base interactions energy: -98.450 where: short stacking energy: -69.124 Base-Backbone interact. energy: 3.394 local terms energy: -168.464409 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -282.521115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521115 (E_RNA) where: Base-Base interactions energy: -122.262 where: short stacking energy: -90.278 Base-Backbone interact. energy: 0.199 local terms energy: -160.457673 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -222.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.798783 (E_RNA) where: Base-Base interactions energy: -84.097 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.785 local terms energy: -137.916635 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: 11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -890.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.165390 (E_RNA) where: Base-Base interactions energy: -596.923 where: short stacking energy: -255.421 Base-Backbone interact. energy: 0.598 local terms energy: -293.840412 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -815.856466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.856466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.856466 (E_RNA) where: Base-Base interactions energy: -551.987 where: short stacking energy: -222.494 Base-Backbone interact. energy: -0.847 local terms energy: -264.648880 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -724.288099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.288099 (E_RNA) where: Base-Base interactions energy: -475.336 where: short stacking energy: -225.412 Base-Backbone interact. energy: -0.918 local terms energy: -248.034629 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -737.086926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.086926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.086926 (E_RNA) where: Base-Base interactions energy: -479.851 where: short stacking energy: -233.172 Base-Backbone interact. energy: -0.525 local terms energy: -261.213372 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.305717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305717 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -199.313 Base-Backbone interact. energy: 0.348 local terms energy: -215.202881 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -368.774319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.774319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.774319 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.851 local terms energy: -194.472538 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -321.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591367 (E_RNA) where: Base-Base interactions energy: -157.123 where: short stacking energy: -105.509 Base-Backbone interact. energy: 2.459 local terms energy: -166.927322 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -258.917704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.917704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.917704 (E_RNA) where: Base-Base interactions energy: -69.610 where: short stacking energy: -55.680 Base-Backbone interact. energy: 2.608 local terms energy: -191.916575 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -232.663103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.663103 (E_RNA) where: Base-Base interactions energy: -72.667 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.830 local terms energy: -159.165983 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: 5.189 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 1.350000 Total energy: -246.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.567171 (E_RNA) where: Base-Base interactions energy: -81.864 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.145 local terms energy: -164.557705 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: 6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -884.417476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.417476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.417476 (E_RNA) where: Base-Base interactions energy: -584.588 where: short stacking energy: -235.653 Base-Backbone interact. energy: -1.129 local terms energy: -299.471529 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -796.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.329822 (E_RNA) where: Base-Base interactions energy: -533.822 where: short stacking energy: -229.820 Base-Backbone interact. energy: -1.106 local terms energy: -261.826425 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -725.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.346161 (E_RNA) where: Base-Base interactions energy: -473.271 where: short stacking energy: -218.310 Base-Backbone interact. energy: -0.451 local terms energy: -251.624440 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.050000 Total energy: -697.724215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.724215 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -216.670 Base-Backbone interact. energy: -0.477 local terms energy: -247.380544 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -529.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171248 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -163.637 Base-Backbone interact. energy: 1.464 local terms energy: -222.555198 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -368.468478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.468478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.468478 (E_RNA) where: Base-Base interactions energy: -186.889 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.784 local terms energy: -180.795451 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -314.057467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.057467 (E_RNA) where: Base-Base interactions energy: -143.503 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.105 local terms energy: -170.621167 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -256.089460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.089460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.089460 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.232 local terms energy: -171.455441 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.300000 Total energy: -250.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477720 (E_RNA) where: Base-Base interactions energy: -100.827 where: short stacking energy: -87.388 Base-Backbone interact. energy: -1.167 local terms energy: -148.483562 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -221.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826181 (E_RNA) where: Base-Base interactions energy: -70.749 where: short stacking energy: -67.467 Base-Backbone interact. energy: 0.100 local terms energy: -151.177120 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: 17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -894.014903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.014903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.014903 (E_RNA) where: Base-Base interactions energy: -607.568 where: short stacking energy: -260.916 Base-Backbone interact. energy: -0.315 local terms energy: -286.131080 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -807.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.908962 (E_RNA) where: Base-Base interactions energy: -545.918 where: short stacking energy: -232.579 Base-Backbone interact. energy: -1.182 local terms energy: -261.447883 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -718.427471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.427471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.427471 (E_RNA) where: Base-Base interactions energy: -454.529 where: short stacking energy: -212.199 Base-Backbone interact. energy: -0.683 local terms energy: -263.216020 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -674.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.744466 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -193.503 Base-Backbone interact. energy: -2.899 local terms energy: -242.322414 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -533.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118956 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.244 local terms energy: -239.535975 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -389.408114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408114 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -110.552 Base-Backbone interact. energy: -1.033 local terms energy: -187.280742 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -274.351078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.351078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.351078 (E_RNA) where: Base-Base interactions energy: -87.881 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.212 local terms energy: -187.049956 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: 5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -255.153940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.153940 (E_RNA) where: Base-Base interactions energy: -102.663 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.130 local terms energy: -152.361087 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.300000 Total energy: -230.662960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.662960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.662960 (E_RNA) where: Base-Base interactions energy: -71.897 where: short stacking energy: -70.113 Base-Backbone interact. energy: -2.632 local terms energy: -156.133958 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: 8.792 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.350000 Total energy: -219.842332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842332 (E_RNA) where: Base-Base interactions energy: -70.901 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.614 local terms energy: -148.327390 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: 6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -883.310831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.310831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.310831 (E_RNA) where: Base-Base interactions energy: -612.531 where: short stacking energy: -257.789 Base-Backbone interact. energy: 0.575 local terms energy: -271.355198 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -750.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.904835 (E_RNA) where: Base-Base interactions energy: -481.052 where: short stacking energy: -205.884 Base-Backbone interact. energy: -1.305 local terms energy: -268.547903 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -788.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.249312 (E_RNA) where: Base-Base interactions energy: -542.898 where: short stacking energy: -233.629 Base-Backbone interact. energy: -1.042 local terms energy: -244.309515 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -736.295217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.295217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.295217 (E_RNA) where: Base-Base interactions energy: -494.375 where: short stacking energy: -218.017 Base-Backbone interact. energy: -0.408 local terms energy: -241.511723 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.100000 Total energy: -544.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602247 (E_RNA) where: Base-Base interactions energy: -317.061 where: short stacking energy: -176.210 Base-Backbone interact. energy: -1.390 local terms energy: -227.743853 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -363.573294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.573294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573294 (E_RNA) where: Base-Base interactions energy: -177.254 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.902 local terms energy: -185.417582 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.200000 Total energy: -294.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.648409 (E_RNA) where: Base-Base interactions energy: -114.082 where: short stacking energy: -105.830 Base-Backbone interact. energy: 3.024 local terms energy: -183.590117 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.250000 Total energy: -262.357816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.357816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.357816 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -83.647 Base-Backbone interact. energy: 0.021 local terms energy: -166.481664 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.300000 Total energy: -252.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819009 (E_RNA) where: Base-Base interactions energy: -87.643 where: short stacking energy: -75.868 Base-Backbone interact. energy: 0.173 local terms energy: -165.348720 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.350000 Total energy: -224.174508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.174508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.174508 (E_RNA) where: Base-Base interactions energy: -81.474 where: short stacking energy: -77.351 Base-Backbone interact. energy: 0.142 local terms energy: -142.842414 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -884.573587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.573587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.573587 (E_RNA) where: Base-Base interactions energy: -593.577 where: short stacking energy: -262.768 Base-Backbone interact. energy: -0.474 local terms energy: -290.522344 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -763.706514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.706514 (E_RNA) where: Base-Base interactions energy: -495.383 where: short stacking energy: -208.240 Base-Backbone interact. energy: 0.671 local terms energy: -268.993756 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -813.387505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.387505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.387505 (E_RNA) where: Base-Base interactions energy: -545.910 where: short stacking energy: -223.383 Base-Backbone interact. energy: -2.080 local terms energy: -265.397317 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -705.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.238738 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -211.630 Base-Backbone interact. energy: 4.840 local terms energy: -252.479522 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.557643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557643 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -179.000 Base-Backbone interact. energy: -0.109 local terms energy: -212.641981 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.150000 Total energy: -380.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.171799 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.804 local terms energy: -175.797715 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -291.933081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.933081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.933081 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -104.070 Base-Backbone interact. energy: -1.277 local terms energy: -183.572737 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.250000 Total energy: -259.446547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.446547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.446547 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -81.300 Base-Backbone interact. energy: 0.572 local terms energy: -163.462301 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.300000 Total energy: -242.102341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102341 (E_RNA) where: Base-Base interactions energy: -82.006 where: short stacking energy: -66.936 Base-Backbone interact. energy: 1.691 local terms energy: -161.960163 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: 5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -241.892615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.892615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892615 (E_RNA) where: Base-Base interactions energy: -83.114 where: short stacking energy: -55.542 Base-Backbone interact. energy: -1.148 local terms energy: -157.630559 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -877.111031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.111031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.111031 (E_RNA) where: Base-Base interactions energy: -588.960 where: short stacking energy: -250.346 Base-Backbone interact. energy: -0.202 local terms energy: -288.251841 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -796.622692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.622692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.622692 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -225.058 Base-Backbone interact. energy: -0.745 local terms energy: -265.966401 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -731.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.927027 (E_RNA) where: Base-Base interactions energy: -491.587 where: short stacking energy: -203.945 Base-Backbone interact. energy: 1.846 local terms energy: -242.186071 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.050000 Total energy: -704.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882292 (E_RNA) where: Base-Base interactions energy: -457.014 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.147 local terms energy: -247.905708 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -569.053266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053266 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.622 local terms energy: -224.394215 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.150000 Total energy: -303.555871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555871 (E_RNA) where: Base-Base interactions energy: -114.250 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.799 local terms energy: -189.937497 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -364.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.066269 (E_RNA) where: Base-Base interactions energy: -168.961 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.593 local terms energy: -194.511930 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -270.323945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323945 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.498 local terms energy: -176.033183 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.300000 Total energy: -262.329001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.329001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329001 (E_RNA) where: Base-Base interactions energy: -102.649 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.490 local terms energy: -159.190089 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.350000 Total energy: -215.500041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.500041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500041 (E_RNA) where: Base-Base interactions energy: -77.375 where: short stacking energy: -71.063 Base-Backbone interact. energy: 1.660 local terms energy: -139.784957 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: 14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -885.084154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.084154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.084154 (E_RNA) where: Base-Base interactions energy: -602.217 where: short stacking energy: -263.440 Base-Backbone interact. energy: -0.472 local terms energy: -282.395392 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -789.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.368381 (E_RNA) where: Base-Base interactions energy: -513.182 where: short stacking energy: -225.920 Base-Backbone interact. energy: -1.743 local terms energy: -274.443126 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.000000 Total energy: -724.331113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.331113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.331113 (E_RNA) where: Base-Base interactions energy: -483.835 where: short stacking energy: -214.473 Base-Backbone interact. energy: -0.677 local terms energy: -239.818422 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -703.353787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.353787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.353787 (E_RNA) where: Base-Base interactions energy: -476.328 where: short stacking energy: -207.099 Base-Backbone interact. energy: -0.571 local terms energy: -226.472292 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -539.957201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957201 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -183.397 Base-Backbone interact. energy: -0.423 local terms energy: -212.092260 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -34.100 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -352.900727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.900727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.900727 (E_RNA) where: Base-Base interactions energy: -150.306 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.499 local terms energy: -202.095727 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.200000 Total energy: -360.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.698360 (E_RNA) where: Base-Base interactions energy: -174.218 where: short stacking energy: -98.570 Base-Backbone interact. energy: 1.101 local terms energy: -187.581105 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.250000 Total energy: -251.958091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.958091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.958091 (E_RNA) where: Base-Base interactions energy: -87.420 where: short stacking energy: -68.150 Base-Backbone interact. energy: 0.206 local terms energy: -164.744505 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.300000 Total energy: -235.775426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.775426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775426 (E_RNA) where: Base-Base interactions energy: -76.258 where: short stacking energy: -67.082 Base-Backbone interact. energy: -1.296 local terms energy: -158.221391 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.350000 Total energy: -219.161046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.161046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.161046 (E_RNA) where: Base-Base interactions energy: -75.282 where: short stacking energy: -71.760 Base-Backbone interact. energy: 2.904 local terms energy: -146.783174 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -892.090566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.090566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.090566 (E_RNA) where: Base-Base interactions energy: -607.553 where: short stacking energy: -267.679 Base-Backbone interact. energy: -1.158 local terms energy: -283.830364 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -782.450631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.450631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.450631 (E_RNA) where: Base-Base interactions energy: -503.604 where: short stacking energy: -232.247 Base-Backbone interact. energy: -0.263 local terms energy: -278.583398 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.000000 Total energy: -711.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.080535 (E_RNA) where: Base-Base interactions energy: -457.356 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.405 local terms energy: -253.705416 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -693.763008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.763008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.763008 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -209.147 Base-Backbone interact. energy: -1.120 local terms energy: -241.821265 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -552.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896167 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -175.624 Base-Backbone interact. energy: 1.072 local terms energy: -227.558198 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -370.032955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032955 (E_RNA) where: Base-Base interactions energy: -182.343 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.694 local terms energy: -187.482144 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -344.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383658 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -96.548 Base-Backbone interact. energy: -1.060 local terms energy: -194.373035 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -269.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.288690 (E_RNA) where: Base-Base interactions energy: -90.195 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.377 local terms energy: -178.716855 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -263.676689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676689 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -91.485 Base-Backbone interact. energy: 0.732 local terms energy: -163.746691 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.350000 Total energy: -219.990210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.990210 (E_RNA) where: Base-Base interactions energy: -59.600 where: short stacking energy: -54.127 Base-Backbone interact. energy: 0.485 local terms energy: -160.875393 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: 6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -881.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.306946 (E_RNA) where: Base-Base interactions energy: -590.529 where: short stacking energy: -246.701 Base-Backbone interact. energy: -0.311 local terms energy: -290.465991 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -810.692971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.692971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.692971 (E_RNA) where: Base-Base interactions energy: -545.085 where: short stacking energy: -245.057 Base-Backbone interact. energy: -0.712 local terms energy: -264.896076 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -709.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.841888 (E_RNA) where: Base-Base interactions energy: -457.606 where: short stacking energy: -192.215 Base-Backbone interact. energy: 1.585 local terms energy: -253.821115 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.050000 Total energy: -687.536842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.536842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.536842 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -215.647 Base-Backbone interact. energy: -0.456 local terms energy: -246.646888 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -530.945604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945604 (E_RNA) where: Base-Base interactions energy: -293.359 where: short stacking energy: -145.130 Base-Backbone interact. energy: -1.216 local terms energy: -236.370611 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.150000 Total energy: -353.095714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.095714 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.911 local terms energy: -184.281514 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -352.878271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.878271 (E_RNA) where: Base-Base interactions energy: -172.254 where: short stacking energy: -102.089 Base-Backbone interact. energy: -1.527 local terms energy: -179.096631 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -253.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.182620 (E_RNA) where: Base-Base interactions energy: -88.328 where: short stacking energy: -76.961 Base-Backbone interact. energy: 0.294 local terms energy: -165.148478 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.300000 Total energy: -223.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.975613 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -61.241 Base-Backbone interact. energy: -0.634 local terms energy: -150.564368 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.350000 Total energy: -241.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.347744 (E_RNA) where: Base-Base interactions energy: -90.157 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.267 local terms energy: -150.923902 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -877.648168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.648168 (E_RNA) where: Base-Base interactions energy: -599.204 where: short stacking energy: -252.462 Base-Backbone interact. energy: 2.868 local terms energy: -281.312647 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -795.879580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.879580 (E_RNA) where: Base-Base interactions energy: -547.998 where: short stacking energy: -243.088 Base-Backbone interact. energy: 0.224 local terms energy: -248.106457 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -726.972802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.972802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.972802 (E_RNA) where: Base-Base interactions energy: -484.501 where: short stacking energy: -223.768 Base-Backbone interact. energy: -0.618 local terms energy: -241.853359 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -707.368394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.368394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.368394 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -219.408 Base-Backbone interact. energy: -0.313 local terms energy: -267.038028 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.100000 Total energy: -544.951579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951579 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -186.611 Base-Backbone interact. energy: -1.214 local terms energy: -204.422020 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -363.629768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.629768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.629768 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.561 local terms energy: -187.748712 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -371.584884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.584884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.584884 (E_RNA) where: Base-Base interactions energy: -178.160 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.480 local terms energy: -192.944909 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.250000 Total energy: -249.893249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.893249 (E_RNA) where: Base-Base interactions energy: -81.730 where: short stacking energy: -81.615 Base-Backbone interact. energy: 2.007 local terms energy: -172.191817 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -238.422092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422092 (E_RNA) where: Base-Base interactions energy: -81.328 where: short stacking energy: -66.459 Base-Backbone interact. energy: 1.157 local terms energy: -158.802727 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: 6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -217.429222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.429222 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.767 local terms energy: -131.142781 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: 7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -901.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.929786 (E_RNA) where: Base-Base interactions energy: -608.241 where: short stacking energy: -262.253 Base-Backbone interact. energy: -0.059 local terms energy: -293.629459 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.950000 Total energy: -813.377982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.377982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.377982 (E_RNA) where: Base-Base interactions energy: -554.308 where: short stacking energy: -233.156 Base-Backbone interact. energy: -1.354 local terms energy: -257.715749 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -716.776880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.776880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.776880 (E_RNA) where: Base-Base interactions energy: -454.813 where: short stacking energy: -226.272 Base-Backbone interact. energy: -0.331 local terms energy: -261.633645 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -702.902543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902543 (E_RNA) where: Base-Base interactions energy: -453.120 where: short stacking energy: -193.742 Base-Backbone interact. energy: -1.386 local terms energy: -249.384164 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -558.681752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681752 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.086 local terms energy: -216.757072 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -383.358483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.358483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.358483 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -121.971 Base-Backbone interact. energy: -1.615 local terms energy: -186.489324 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -364.113288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.113288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.113288 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.844 local terms energy: -161.332298 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.250000 Total energy: -254.209782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209782 (E_RNA) where: Base-Base interactions energy: -92.940 where: short stacking energy: -79.233 Base-Backbone interact. energy: 0.019 local terms energy: -161.288709 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -246.616748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616748 (E_RNA) where: Base-Base interactions energy: -75.230 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.034 local terms energy: -171.644418 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -224.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042107 (E_RNA) where: Base-Base interactions energy: -90.353 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.684 local terms energy: -134.393656 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: 14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -870.234560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.234560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.234560 (E_RNA) where: Base-Base interactions energy: -596.119 where: short stacking energy: -264.848 Base-Backbone interact. energy: 0.836 local terms energy: -274.951708 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 0.950000 Total energy: -818.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.305758 (E_RNA) where: Base-Base interactions energy: -576.037 where: short stacking energy: -247.474 Base-Backbone interact. energy: -0.657 local terms energy: -241.913828 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -716.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.914003 (E_RNA) where: Base-Base interactions energy: -463.463 where: short stacking energy: -211.892 Base-Backbone interact. energy: -1.295 local terms energy: -252.156091 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -692.547079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.547079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.547079 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -205.373 Base-Backbone interact. energy: -0.282 local terms energy: -255.373058 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -538.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430393 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.419 local terms energy: -214.211115 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -399.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757039 (E_RNA) where: Base-Base interactions energy: -194.123 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.222 local terms energy: -205.411352 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -354.135377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.135377 (E_RNA) where: Base-Base interactions energy: -157.313 where: short stacking energy: -98.451 Base-Backbone interact. energy: 2.399 local terms energy: -199.220574 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -235.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527914 (E_RNA) where: Base-Base interactions energy: -75.898 where: short stacking energy: -59.988 Base-Backbone interact. energy: -3.608 local terms energy: -157.210131 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: 8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -289.242525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.242525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.242525 (E_RNA) where: Base-Base interactions energy: -131.309 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.297 local terms energy: -158.739521 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -214.846035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846035 (E_RNA) where: Base-Base interactions energy: -73.143 where: short stacking energy: -64.021 Base-Backbone interact. energy: 1.151 local terms energy: -142.854382 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -882.570799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.570799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.570799 (E_RNA) where: Base-Base interactions energy: -589.169 where: short stacking energy: -251.843 Base-Backbone interact. energy: 1.039 local terms energy: -294.441466 where: bonds (distance) C4'-P energy: -57.840 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -810.241553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.241553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.241553 (E_RNA) where: Base-Base interactions energy: -545.788 where: short stacking energy: -227.476 Base-Backbone interact. energy: -0.043 local terms energy: -265.541279 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -742.717533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.717533 (E_RNA) where: Base-Base interactions energy: -485.458 where: short stacking energy: -233.266 Base-Backbone interact. energy: -1.087 local terms energy: -256.172895 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -631.151846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.151846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.151846 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -197.414 Base-Backbone interact. energy: -0.681 local terms energy: -228.697599 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.100000 Total energy: -539.779691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.779691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779691 (E_RNA) where: Base-Base interactions energy: -322.556 where: short stacking energy: -174.640 Base-Backbone interact. energy: 0.117 local terms energy: -217.340091 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.150000 Total energy: -369.284736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.284736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.284736 (E_RNA) where: Base-Base interactions energy: -180.990 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.415 local terms energy: -187.880332 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -358.478467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.478467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.478467 (E_RNA) where: Base-Base interactions energy: -165.548 where: short stacking energy: -107.521 Base-Backbone interact. energy: -2.091 local terms energy: -190.839190 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.250000 Total energy: -262.452660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.452660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.452660 (E_RNA) where: Base-Base interactions energy: -110.414 where: short stacking energy: -90.964 Base-Backbone interact. energy: 0.273 local terms energy: -152.311850 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.300000 Total energy: -289.992344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992344 (E_RNA) where: Base-Base interactions energy: -116.478 where: short stacking energy: -80.846 Base-Backbone interact. energy: 0.058 local terms energy: -174.127233 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -245.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.852235 (E_RNA) where: Base-Base interactions energy: -79.206 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.190 local terms energy: -166.455999 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: 3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -882.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.151314 (E_RNA) where: Base-Base interactions energy: -606.619 where: short stacking energy: -251.856 Base-Backbone interact. energy: -0.257 local terms energy: -275.275068 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 0.950000 Total energy: -820.914717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.914717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.914717 (E_RNA) where: Base-Base interactions energy: -552.163 where: short stacking energy: -252.315 Base-Backbone interact. energy: 1.155 local terms energy: -269.906681 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.000000 Total energy: -714.799027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.799027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.799027 (E_RNA) where: Base-Base interactions energy: -455.330 where: short stacking energy: -217.300 Base-Backbone interact. energy: 0.147 local terms energy: -262.093576 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -641.443817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.443817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.443817 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -194.128 Base-Backbone interact. energy: 0.116 local terms energy: -227.484165 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -553.483418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483418 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.101 local terms energy: -225.826163 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -380.363699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363699 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.727 local terms energy: -200.038676 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -379.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.961694 (E_RNA) where: Base-Base interactions energy: -186.723 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.790 local terms energy: -192.448436 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -241.487950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.487950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.487950 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -74.739 Base-Backbone interact. energy: 1.695 local terms energy: -167.090886 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -247.146674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.146674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.146674 (E_RNA) where: Base-Base interactions energy: -114.607 where: short stacking energy: -79.316 Base-Backbone interact. energy: 3.886 local terms energy: -136.426149 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: 7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -234.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.832060 (E_RNA) where: Base-Base interactions energy: -81.346 where: short stacking energy: -75.050 Base-Backbone interact. energy: 1.124 local terms energy: -154.609861 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -863.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.342729 (E_RNA) where: Base-Base interactions energy: -583.579 where: short stacking energy: -254.026 Base-Backbone interact. energy: -0.063 local terms energy: -279.700629 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 0.950000 Total energy: -821.221610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.221610 (E_RNA) where: Base-Base interactions energy: -553.192 where: short stacking energy: -241.397 Base-Backbone interact. energy: -0.243 local terms energy: -267.787009 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.000000 Total energy: -724.338805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.338805 (E_RNA) where: Base-Base interactions energy: -454.930 where: short stacking energy: -236.936 Base-Backbone interact. energy: 0.345 local terms energy: -270.669484 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -616.489724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.489724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.489724 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -196.742 Base-Backbone interact. energy: 1.034 local terms energy: -232.149044 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -593.258923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258923 (E_RNA) where: Base-Base interactions energy: -338.891 where: short stacking energy: -187.104 Base-Backbone interact. energy: 1.699 local terms energy: -256.610154 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -366.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.333146 (E_RNA) where: Base-Base interactions energy: -172.078 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.533 local terms energy: -193.722176 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -346.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737864 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.626 local terms energy: -174.520669 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -258.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.588529 (E_RNA) where: Base-Base interactions energy: -102.114 where: short stacking energy: -61.512 Base-Backbone interact. energy: 1.206 local terms energy: -157.681231 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -240.761219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761219 (E_RNA) where: Base-Base interactions energy: -105.801 where: short stacking energy: -78.916 Base-Backbone interact. energy: 0.041 local terms energy: -135.001468 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: 4.434 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.350000 Total energy: -242.928493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.928493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.928493 (E_RNA) where: Base-Base interactions energy: -90.453 where: short stacking energy: -79.267 Base-Backbone interact. energy: 0.502 local terms energy: -152.977983 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -877.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.691945 (E_RNA) where: Base-Base interactions energy: -595.602 where: short stacking energy: -259.226 Base-Backbone interact. energy: -0.717 local terms energy: -281.373323 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 0.950000 Total energy: -815.489199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.489199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.489199 (E_RNA) where: Base-Base interactions energy: -560.442 where: short stacking energy: -247.354 Base-Backbone interact. energy: 1.114 local terms energy: -256.161958 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.000000 Total energy: -738.237356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.237356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.237356 (E_RNA) where: Base-Base interactions energy: -493.019 where: short stacking energy: -229.793 Base-Backbone interact. energy: -0.317 local terms energy: -245.477841 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -644.681929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.681929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.681929 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -182.892 Base-Backbone interact. energy: 0.364 local terms energy: -253.622455 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -520.882096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882096 (E_RNA) where: Base-Base interactions energy: -301.333 where: short stacking energy: -167.077 Base-Backbone interact. energy: 0.728 local terms energy: -220.802872 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -370.818169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818169 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.025 local terms energy: -172.428834 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.200000 Total energy: -336.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.682981 (E_RNA) where: Base-Base interactions energy: -165.100 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.508 local terms energy: -171.638031 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -252.969997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.969997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969997 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -69.568 Base-Backbone interact. energy: 0.085 local terms energy: -170.153610 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.300000 Total energy: -251.157378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.157378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.157378 (E_RNA) where: Base-Base interactions energy: -92.960 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.753 local terms energy: -158.037897 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: 3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -224.136477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.136477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.136477 (E_RNA) where: Base-Base interactions energy: -73.874 where: short stacking energy: -47.168 Base-Backbone interact. energy: 1.071 local terms energy: -151.333372 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: 12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -863.653477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.653477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.653477 (E_RNA) where: Base-Base interactions energy: -584.973 where: short stacking energy: -250.574 Base-Backbone interact. energy: -0.117 local terms energy: -278.563660 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -823.407376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.407376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.407376 (E_RNA) where: Base-Base interactions energy: -553.304 where: short stacking energy: -256.289 Base-Backbone interact. energy: -0.520 local terms energy: -269.583358 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -764.203827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.203827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.203827 (E_RNA) where: Base-Base interactions energy: -495.179 where: short stacking energy: -230.380 Base-Backbone interact. energy: -2.124 local terms energy: -267.745844 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -614.752480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752480 (E_RNA) where: Base-Base interactions energy: -388.395 where: short stacking energy: -179.633 Base-Backbone interact. energy: 0.577 local terms energy: -226.934992 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.100000 Total energy: -543.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523646 (E_RNA) where: Base-Base interactions energy: -331.420 where: short stacking energy: -169.973 Base-Backbone interact. energy: -1.217 local terms energy: -210.886744 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -372.656864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.656864 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -106.758 Base-Backbone interact. energy: 0.870 local terms energy: -203.093347 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -320.438162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.438162 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -93.665 Base-Backbone interact. energy: 0.016 local terms energy: -162.107906 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.250000 Total energy: -272.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850472 (E_RNA) where: Base-Base interactions energy: -112.937 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.707 local terms energy: -160.151393 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -236.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.528441 (E_RNA) where: Base-Base interactions energy: -85.164 where: short stacking energy: -67.982 Base-Backbone interact. energy: 3.203 local terms energy: -154.567368 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: 5.374 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.350000 Total energy: -230.160540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.160540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160540 (E_RNA) where: Base-Base interactions energy: -93.625 where: short stacking energy: -70.680 Base-Backbone interact. energy: 2.844 local terms energy: -139.378860 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -872.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.709983 (E_RNA) where: Base-Base interactions energy: -579.453 where: short stacking energy: -252.221 Base-Backbone interact. energy: -0.203 local terms energy: -293.053646 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 0.950000 Total energy: -825.340513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.340513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.340513 (E_RNA) where: Base-Base interactions energy: -558.664 where: short stacking energy: -245.286 Base-Backbone interact. energy: -0.948 local terms energy: -265.729118 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.000000 Total energy: -750.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.738350 (E_RNA) where: Base-Base interactions energy: -487.909 where: short stacking energy: -226.254 Base-Backbone interact. energy: 1.024 local terms energy: -263.853236 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -64.508 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -637.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.700098 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -194.195 Base-Backbone interact. energy: 0.105 local terms energy: -233.642461 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -564.797068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.797068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797068 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.754 local terms energy: -230.961425 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -367.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.192381 (E_RNA) where: Base-Base interactions energy: -169.776 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.480 local terms energy: -196.936020 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -20.919 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -334.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.099342 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -85.125 Base-Backbone interact. energy: 2.692 local terms energy: -180.900555 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -283.755752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.755752 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -98.299 Base-Backbone interact. energy: 0.024 local terms energy: -160.441906 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -242.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056225 (E_RNA) where: Base-Base interactions energy: -82.037 where: short stacking energy: -79.917 Base-Backbone interact. energy: 0.252 local terms energy: -160.271453 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -237.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.789783 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -63.164 Base-Backbone interact. energy: 0.147 local terms energy: -156.492712 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -850.258271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.258271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.258271 (E_RNA) where: Base-Base interactions energy: -566.348 where: short stacking energy: -247.304 Base-Backbone interact. energy: -0.387 local terms energy: -283.523739 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 0.950000 Total energy: -830.548644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.548644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.548644 (E_RNA) where: Base-Base interactions energy: -546.986 where: short stacking energy: -257.552 Base-Backbone interact. energy: -1.005 local terms energy: -282.557976 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -773.504652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.504652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.504652 (E_RNA) where: Base-Base interactions energy: -509.785 where: short stacking energy: -226.089 Base-Backbone interact. energy: -2.094 local terms energy: -261.625032 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -629.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.508006 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.853 local terms energy: -221.846061 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -559.452615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452615 (E_RNA) where: Base-Base interactions energy: -322.710 where: short stacking energy: -174.959 Base-Backbone interact. energy: 1.956 local terms energy: -238.699277 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -374.466573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.466573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466573 (E_RNA) where: Base-Base interactions energy: -183.935 where: short stacking energy: -108.206 Base-Backbone interact. energy: 0.229 local terms energy: -191.250067 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -355.483255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483255 (E_RNA) where: Base-Base interactions energy: -181.611 where: short stacking energy: -95.628 Base-Backbone interact. energy: 0.173 local terms energy: -174.044698 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -280.077562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.077562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.077562 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -83.340 Base-Backbone interact. energy: 1.801 local terms energy: -165.254037 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -257.228150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.228150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.228150 (E_RNA) where: Base-Base interactions energy: -96.823 where: short stacking energy: -91.756 Base-Backbone interact. energy: 0.376 local terms energy: -160.780473 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.350000 Total energy: -221.584379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.584379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.584379 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.114 local terms energy: -145.679422 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -872.901318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.901318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.901318 (E_RNA) where: Base-Base interactions energy: -600.736 where: short stacking energy: -264.769 Base-Backbone interact. energy: -2.175 local terms energy: -269.989911 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -809.362038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.362038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.362038 (E_RNA) where: Base-Base interactions energy: -535.899 where: short stacking energy: -234.826 Base-Backbone interact. energy: -1.254 local terms energy: -272.209224 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.000000 Total energy: -758.030817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.030817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.030817 (E_RNA) where: Base-Base interactions energy: -507.055 where: short stacking energy: -221.159 Base-Backbone interact. energy: -2.413 local terms energy: -248.562407 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.050000 Total energy: -677.955635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.955635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.955635 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -202.145 Base-Backbone interact. energy: -1.045 local terms energy: -254.012184 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.100000 Total energy: -539.302208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302208 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.199 local terms energy: -226.075195 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -390.402928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.402928 (E_RNA) where: Base-Base interactions energy: -199.884 where: short stacking energy: -103.263 Base-Backbone interact. energy: 0.589 local terms energy: -191.878549 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -383.426610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.426610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.426610 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -110.433 Base-Backbone interact. energy: 1.151 local terms energy: -195.799361 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -259.264555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.264555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.264555 (E_RNA) where: Base-Base interactions energy: -92.185 where: short stacking energy: -85.563 Base-Backbone interact. energy: 1.142 local terms energy: -168.221282 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -234.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.690264 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -55.566 Base-Backbone interact. energy: -0.904 local terms energy: -160.824648 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: 3.479 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.350000 Total energy: -231.109323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.109323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.109323 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -57.401 Base-Backbone interact. energy: -0.191 local terms energy: -168.886871 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -866.935976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.935976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.935976 (E_RNA) where: Base-Base interactions energy: -583.071 where: short stacking energy: -246.936 Base-Backbone interact. energy: -1.344 local terms energy: -282.520385 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 0.950000 Total energy: -798.506605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.506605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.506605 (E_RNA) where: Base-Base interactions energy: -528.557 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.385 local terms energy: -270.955601 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -767.548662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.548662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.548662 (E_RNA) where: Base-Base interactions energy: -512.036 where: short stacking energy: -235.368 Base-Backbone interact. energy: -1.401 local terms energy: -254.111612 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.050000 Total energy: -665.625069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.625069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.625069 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -177.982 Base-Backbone interact. energy: 0.820 local terms energy: -241.798881 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -566.712383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.712383 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -196.714 Base-Backbone interact. energy: 0.021 local terms energy: -213.918261 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.150000 Total energy: -425.933207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.933207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.933207 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -115.704 Base-Backbone interact. energy: -2.184 local terms energy: -197.097780 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -362.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.718757 (E_RNA) where: Base-Base interactions energy: -196.163 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.437 local terms energy: -166.445785 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -283.157612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.157612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.157612 (E_RNA) where: Base-Base interactions energy: -100.967 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.305 local terms energy: -181.885957 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.300000 Total energy: -252.975816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.975816 (E_RNA) where: Base-Base interactions energy: -92.458 where: short stacking energy: -87.295 Base-Backbone interact. energy: 1.442 local terms energy: -161.959865 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -219.777753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.777753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.777753 (E_RNA) where: Base-Base interactions energy: -70.223 where: short stacking energy: -52.328 Base-Backbone interact. energy: -1.706 local terms energy: -147.849479 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: 7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -867.171944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.171944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.171944 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -255.435 Base-Backbone interact. energy: -0.360 local terms energy: -280.145082 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -810.120000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.120000 (E_RNA) where: Base-Base interactions energy: -532.713 where: short stacking energy: -242.907 Base-Backbone interact. energy: -0.178 local terms energy: -277.229190 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.000000 Total energy: -757.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.549919 (E_RNA) where: Base-Base interactions energy: -499.237 where: short stacking energy: -236.307 Base-Backbone interact. energy: -1.365 local terms energy: -257.923850 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -649.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924173 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -191.571 Base-Backbone interact. energy: -1.000 local terms energy: -237.602126 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -538.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.171534 (E_RNA) where: Base-Base interactions energy: -300.538 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.320 local terms energy: -237.313758 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -455.384417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.384417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.384417 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.739 local terms energy: -189.923963 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -366.892518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.892518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.892518 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.681 local terms energy: -182.810247 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -257.150152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150152 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -68.797 Base-Backbone interact. energy: -1.504 local terms energy: -163.189590 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: 6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -239.788753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788753 (E_RNA) where: Base-Base interactions energy: -86.082 where: short stacking energy: -57.937 Base-Backbone interact. energy: 1.348 local terms energy: -155.055066 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: 7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -241.181881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.181881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.181881 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -63.664 Base-Backbone interact. energy: -1.004 local terms energy: -150.788639 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: 13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -874.951615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.951615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.951615 (E_RNA) where: Base-Base interactions energy: -598.978 where: short stacking energy: -270.547 Base-Backbone interact. energy: -0.988 local terms energy: -274.986428 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 0.950000 Total energy: -792.279242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.279242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.279242 (E_RNA) where: Base-Base interactions energy: -522.768 where: short stacking energy: -232.935 Base-Backbone interact. energy: -0.803 local terms energy: -268.708645 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.000000 Total energy: -761.986724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.986724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.986724 (E_RNA) where: Base-Base interactions energy: -513.265 where: short stacking energy: -224.495 Base-Backbone interact. energy: 1.654 local terms energy: -250.375147 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.050000 Total energy: -684.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.638929 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -209.841 Base-Backbone interact. energy: 0.757 local terms energy: -240.174390 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -476.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493062 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -132.743 Base-Backbone interact. energy: 1.105 local terms energy: -218.904829 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.150000 Total energy: -527.304853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304853 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.327 local terms energy: -211.712555 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -343.991370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.991370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991370 (E_RNA) where: Base-Base interactions energy: -173.940 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.346 local terms energy: -170.788771 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -253.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.201617 (E_RNA) where: Base-Base interactions energy: -102.981 where: short stacking energy: -87.228 Base-Backbone interact. energy: 0.122 local terms energy: -151.527276 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -254.300497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.300497 (E_RNA) where: Base-Base interactions energy: -114.149 where: short stacking energy: -97.683 Base-Backbone interact. energy: 3.470 local terms energy: -143.621117 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -238.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.344420 (E_RNA) where: Base-Base interactions energy: -97.263 where: short stacking energy: -69.343 Base-Backbone interact. energy: -0.340 local terms energy: -140.741221 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: 8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -854.115791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.115791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.115791 (E_RNA) where: Base-Base interactions energy: -576.877 where: short stacking energy: -249.532 Base-Backbone interact. energy: 1.236 local terms energy: -280.518635 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -792.377493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.377493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.377493 (E_RNA) where: Base-Base interactions energy: -528.091 where: short stacking energy: -201.008 Base-Backbone interact. energy: -0.303 local terms energy: -263.983904 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.000000 Total energy: -759.452054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.452054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.452054 (E_RNA) where: Base-Base interactions energy: -490.868 where: short stacking energy: -225.744 Base-Backbone interact. energy: -0.368 local terms energy: -268.586501 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -652.282824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.282824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.282824 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -200.370 Base-Backbone interact. energy: 0.085 local terms energy: -225.850596 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.100000 Total energy: -524.168883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168883 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -163.823 Base-Backbone interact. energy: 2.079 local terms energy: -214.325743 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.150000 Total energy: -535.529066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.529066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529066 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.321 local terms energy: -212.242117 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -332.516140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.516140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.516140 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -110.567 Base-Backbone interact. energy: 1.132 local terms energy: -179.549579 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.250000 Total energy: -256.331373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.331373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.331373 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.252 local terms energy: -157.843651 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.300000 Total energy: -223.326116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.326116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.326116 (E_RNA) where: Base-Base interactions energy: -62.068 where: short stacking energy: -59.091 Base-Backbone interact. energy: 1.649 local terms energy: -164.988392 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: 8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -212.505749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.505749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505749 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -56.682 Base-Backbone interact. energy: 2.402 local terms energy: -151.659962 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: 11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -853.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.021607 (E_RNA) where: Base-Base interactions energy: -575.723 where: short stacking energy: -233.273 Base-Backbone interact. energy: -2.541 local terms energy: -274.757814 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -840.382640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.382640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.382640 (E_RNA) where: Base-Base interactions energy: -574.144 where: short stacking energy: -247.492 Base-Backbone interact. energy: -2.517 local terms energy: -263.721310 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -719.442650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.442650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.442650 (E_RNA) where: Base-Base interactions energy: -476.718 where: short stacking energy: -200.369 Base-Backbone interact. energy: -1.652 local terms energy: -241.072588 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -734.706356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.706356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.706356 (E_RNA) where: Base-Base interactions energy: -489.236 where: short stacking energy: -207.154 Base-Backbone interact. energy: -0.203 local terms energy: -245.911129 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -552.882228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882228 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -172.313 Base-Backbone interact. energy: 1.194 local terms energy: -237.450184 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -488.971338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971338 (E_RNA) where: Base-Base interactions energy: -281.165 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.265 local terms energy: -208.404863 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -322.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167049 (E_RNA) where: Base-Base interactions energy: -145.084 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.786 local terms energy: -176.451988 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -262.961436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.961436 (E_RNA) where: Base-Base interactions energy: -105.173 where: short stacking energy: -90.736 Base-Backbone interact. energy: 9.663 local terms energy: -167.450943 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.300000 Total energy: -239.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.734118 (E_RNA) where: Base-Base interactions energy: -78.954 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.336 local terms energy: -160.443585 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -214.546260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.546260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.546260 (E_RNA) where: Base-Base interactions energy: -73.160 where: short stacking energy: -47.421 Base-Backbone interact. energy: 0.157 local terms energy: -141.755948 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: 13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -857.808623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.808623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.808623 (E_RNA) where: Base-Base interactions energy: -584.929 where: short stacking energy: -240.568 Base-Backbone interact. energy: -1.253 local terms energy: -271.627288 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -822.933607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.933607 (E_RNA) where: Base-Base interactions energy: -550.800 where: short stacking energy: -230.619 Base-Backbone interact. energy: -1.619 local terms energy: -270.734499 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -695.464878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.464878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.464878 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -214.296 Base-Backbone interact. energy: -0.927 local terms energy: -250.135301 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.050000 Total energy: -720.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.670444 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -198.442 Base-Backbone interact. energy: 0.750 local terms energy: -244.101267 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.100000 Total energy: -568.037026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037026 (E_RNA) where: Base-Base interactions energy: -332.524 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.163 local terms energy: -235.349608 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.150000 Total energy: -510.091678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.091678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091678 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -143.712 Base-Backbone interact. energy: -1.086 local terms energy: -207.402205 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.200000 Total energy: -309.016077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.016077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016077 (E_RNA) where: Base-Base interactions energy: -131.988 where: short stacking energy: -84.581 Base-Backbone interact. energy: 2.761 local terms energy: -180.278930 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -263.254826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.254826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.254826 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -85.630 Base-Backbone interact. energy: 0.585 local terms energy: -144.064869 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -233.230799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.230799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.230799 (E_RNA) where: Base-Base interactions energy: -71.902 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.686 local terms energy: -160.909905 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -246.588686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.588686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.588686 (E_RNA) where: Base-Base interactions energy: -97.151 where: short stacking energy: -71.167 Base-Backbone interact. energy: 1.800 local terms energy: -152.899237 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -857.468889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.468889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.468889 (E_RNA) where: Base-Base interactions energy: -576.284 where: short stacking energy: -247.458 Base-Backbone interact. energy: -1.077 local terms energy: -280.107530 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 0.950000 Total energy: -823.579450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.579450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.579450 (E_RNA) where: Base-Base interactions energy: -566.495 where: short stacking energy: -226.439 Base-Backbone interact. energy: -1.071 local terms energy: -256.013429 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.000000 Total energy: -755.119809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.119809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.119809 (E_RNA) where: Base-Base interactions energy: -489.492 where: short stacking energy: -218.503 Base-Backbone interact. energy: -0.546 local terms energy: -265.082080 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -660.304929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.304929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.304929 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.424 local terms energy: -249.793725 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -553.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819357 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -171.045 Base-Backbone interact. energy: 0.182 local terms energy: -219.693194 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -513.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061494 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.582 local terms energy: -203.267245 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -335.507716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507716 (E_RNA) where: Base-Base interactions energy: -173.808 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.919 local terms energy: -160.780693 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -258.920290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.920290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920290 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.641 local terms energy: -172.979837 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.300000 Total energy: -243.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.414916 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.755 local terms energy: -158.779231 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: 5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -225.252967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.252967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.252967 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.390 local terms energy: -165.205431 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -841.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.080238 (E_RNA) where: Base-Base interactions energy: -561.516 where: short stacking energy: -244.502 Base-Backbone interact. energy: -0.070 local terms energy: -279.493973 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 0.950000 Total energy: -822.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.072021 (E_RNA) where: Base-Base interactions energy: -553.273 where: short stacking energy: -220.580 Base-Backbone interact. energy: -1.588 local terms energy: -267.272825 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -757.433024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.433024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.433024 (E_RNA) where: Base-Base interactions energy: -488.365 where: short stacking energy: -214.566 Base-Backbone interact. energy: -0.755 local terms energy: -268.312814 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.050000 Total energy: -664.895968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.895968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.895968 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -195.543 Base-Backbone interact. energy: -1.198 local terms energy: -233.572076 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -551.552479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552479 (E_RNA) where: Base-Base interactions energy: -323.640 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.921 local terms energy: -226.991200 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.150000 Total energy: -505.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648735 (E_RNA) where: Base-Base interactions energy: -310.622 where: short stacking energy: -160.840 Base-Backbone interact. energy: 1.095 local terms energy: -196.121696 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.200000 Total energy: -319.240090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.240090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240090 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.394 local terms energy: -168.257977 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.250000 Total energy: -313.600164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.600164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.600164 (E_RNA) where: Base-Base interactions energy: -136.620 where: short stacking energy: -86.353 Base-Backbone interact. energy: 0.355 local terms energy: -177.449727 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -247.047854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.047854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.047854 (E_RNA) where: Base-Base interactions energy: -91.852 where: short stacking energy: -79.176 Base-Backbone interact. energy: 0.297 local terms energy: -155.493580 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -223.087763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087763 (E_RNA) where: Base-Base interactions energy: -76.639 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.073 local terms energy: -146.375275 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -852.488814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.488814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.488814 (E_RNA) where: Base-Base interactions energy: -554.675 where: short stacking energy: -243.122 Base-Backbone interact. energy: -0.207 local terms energy: -297.605909 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 0.950000 Total energy: -811.051894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.051894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.051894 (E_RNA) where: Base-Base interactions energy: -534.657 where: short stacking energy: -227.491 Base-Backbone interact. energy: -0.820 local terms energy: -276.721745 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -740.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.629565 (E_RNA) where: Base-Base interactions energy: -461.746 where: short stacking energy: -211.282 Base-Backbone interact. energy: -0.562 local terms energy: -278.321788 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.050000 Total energy: -683.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121873 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -196.408 Base-Backbone interact. energy: -2.507 local terms energy: -226.740717 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -552.675802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.675802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675802 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.262 local terms energy: -200.461525 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783867 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.522 local terms energy: -192.239876 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.200000 Total energy: -328.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642107 (E_RNA) where: Base-Base interactions energy: -163.612 where: short stacking energy: -110.136 Base-Backbone interact. energy: 5.424 local terms energy: -171.575862 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -283.509895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.509895 (E_RNA) where: Base-Base interactions energy: -114.789 where: short stacking energy: -72.629 Base-Backbone interact. energy: -1.293 local terms energy: -167.428721 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.300000 Total energy: -274.654393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654393 (E_RNA) where: Base-Base interactions energy: -123.371 where: short stacking energy: -84.379 Base-Backbone interact. energy: 0.984 local terms energy: -153.983238 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -213.626321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.626321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.626321 (E_RNA) where: Base-Base interactions energy: -78.556 where: short stacking energy: -64.619 Base-Backbone interact. energy: 0.436 local terms energy: -135.505901 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: 12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -876.193129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.193129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.193129 (E_RNA) where: Base-Base interactions energy: -596.743 where: short stacking energy: -251.382 Base-Backbone interact. energy: -0.409 local terms energy: -279.040921 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 0.950000 Total energy: -813.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.129522 (E_RNA) where: Base-Base interactions energy: -555.329 where: short stacking energy: -229.306 Base-Backbone interact. energy: -0.901 local terms energy: -256.899991 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -751.575076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.575076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.575076 (E_RNA) where: Base-Base interactions energy: -487.900 where: short stacking energy: -225.891 Base-Backbone interact. energy: -1.001 local terms energy: -262.673470 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -701.507090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.507090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.507090 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -201.864 Base-Backbone interact. energy: -0.461 local terms energy: -251.279491 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.100000 Total energy: -531.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.580464 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -148.419 Base-Backbone interact. energy: 1.469 local terms energy: -229.522834 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -514.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.674766 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.580 local terms energy: -216.042592 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.200000 Total energy: -360.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.027125 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -120.971 Base-Backbone interact. energy: 5.181 local terms energy: -182.052515 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -324.989294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989294 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.341 local terms energy: -173.373788 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -257.412093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.412093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.412093 (E_RNA) where: Base-Base interactions energy: -106.526 where: short stacking energy: -66.585 Base-Backbone interact. energy: 0.556 local terms energy: -151.442069 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 7.432 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.350000 Total energy: -219.796439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.796439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.796439 (E_RNA) where: Base-Base interactions energy: -59.742 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.579 local terms energy: -159.475203 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: 8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -889.294963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.294963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.294963 (E_RNA) where: Base-Base interactions energy: -591.911 where: short stacking energy: -248.507 Base-Backbone interact. energy: 0.402 local terms energy: -297.786793 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -818.638717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.638717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.638717 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -228.929 Base-Backbone interact. energy: -1.629 local terms energy: -256.140918 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.000000 Total energy: -751.641902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.641902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.641902 (E_RNA) where: Base-Base interactions energy: -500.467 where: short stacking energy: -221.057 Base-Backbone interact. energy: 0.842 local terms energy: -252.081906 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -717.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.157434 (E_RNA) where: Base-Base interactions energy: -472.378 where: short stacking energy: -211.058 Base-Backbone interact. energy: -2.099 local terms energy: -242.679670 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.100000 Total energy: -540.460557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460557 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -146.641 Base-Backbone interact. energy: 4.143 local terms energy: -233.435833 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -535.723693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723693 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -165.759 Base-Backbone interact. energy: 0.018 local terms energy: -210.365118 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -325.482435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.482435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.482435 (E_RNA) where: Base-Base interactions energy: -154.574 where: short stacking energy: -97.059 Base-Backbone interact. energy: -1.272 local terms energy: -170.775337 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -295.807743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.807743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.807743 (E_RNA) where: Base-Base interactions energy: -112.687 where: short stacking energy: -79.910 Base-Backbone interact. energy: -1.129 local terms energy: -181.991599 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.300000 Total energy: -243.245250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.245250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.245250 (E_RNA) where: Base-Base interactions energy: -93.938 where: short stacking energy: -80.995 Base-Backbone interact. energy: 1.607 local terms energy: -153.568776 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -223.721115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721115 (E_RNA) where: Base-Base interactions energy: -90.152 where: short stacking energy: -79.579 Base-Backbone interact. energy: 2.449 local terms energy: -136.018288 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: 10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -896.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.910119 (E_RNA) where: Base-Base interactions energy: -606.146 where: short stacking energy: -257.940 Base-Backbone interact. energy: -2.273 local terms energy: -288.491367 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -76.692 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 0.950000 Total energy: -777.770014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.770014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.770014 (E_RNA) where: Base-Base interactions energy: -521.805 where: short stacking energy: -244.426 Base-Backbone interact. energy: -1.172 local terms energy: -255.559358 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -789.458870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.458870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.458870 (E_RNA) where: Base-Base interactions energy: -529.268 where: short stacking energy: -212.445 Base-Backbone interact. energy: -1.392 local terms energy: -258.798580 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.050000 Total energy: -692.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.969594 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -203.202 Base-Backbone interact. energy: -0.302 local terms energy: -265.391677 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -550.956699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.956699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956699 (E_RNA) where: Base-Base interactions energy: -316.024 where: short stacking energy: -169.230 Base-Backbone interact. energy: -1.083 local terms energy: -233.849017 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -39.905 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -530.654324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654324 (E_RNA) where: Base-Base interactions energy: -317.920 where: short stacking energy: -155.907 Base-Backbone interact. energy: -1.079 local terms energy: -211.654942 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.200000 Total energy: -331.918119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.918119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918119 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -90.115 Base-Backbone interact. energy: -1.629 local terms energy: -167.927608 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -315.922369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.922369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922369 (E_RNA) where: Base-Base interactions energy: -130.811 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.357 local terms energy: -184.753610 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -254.881069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881069 (E_RNA) where: Base-Base interactions energy: -91.524 where: short stacking energy: -85.080 Base-Backbone interact. energy: 1.432 local terms energy: -164.788568 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.350000 Total energy: -223.055543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.055543 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -84.299 Base-Backbone interact. energy: 2.121 local terms energy: -136.012496 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: 5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -891.051094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.051094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.051094 (E_RNA) where: Base-Base interactions energy: -605.782 where: short stacking energy: -249.116 Base-Backbone interact. energy: -1.280 local terms energy: -283.989178 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 0.950000 Total energy: -771.141646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.141646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.141646 (E_RNA) where: Base-Base interactions energy: -506.778 where: short stacking energy: -236.811 Base-Backbone interact. energy: -0.350 local terms energy: -264.013136 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -812.139877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.139877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.139877 (E_RNA) where: Base-Base interactions energy: -565.822 where: short stacking energy: -227.510 Base-Backbone interact. energy: -0.842 local terms energy: -245.475288 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.050000 Total energy: -675.416705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.416705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416705 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.196 local terms energy: -232.310653 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.100000 Total energy: -559.490974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490974 (E_RNA) where: Base-Base interactions energy: -341.414 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.817 local terms energy: -217.260475 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.150000 Total energy: -482.299276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.299276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.299276 (E_RNA) where: Base-Base interactions energy: -272.993 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.768 local terms energy: -208.538159 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -342.128620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128620 (E_RNA) where: Base-Base interactions energy: -185.271 where: short stacking energy: -104.935 Base-Backbone interact. energy: 0.792 local terms energy: -157.665412 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -292.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811008 (E_RNA) where: Base-Base interactions energy: -117.986 where: short stacking energy: -78.630 Base-Backbone interact. energy: -2.189 local terms energy: -173.877071 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -231.344770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.344770 (E_RNA) where: Base-Base interactions energy: -75.145 where: short stacking energy: -62.812 Base-Backbone interact. energy: 0.316 local terms energy: -157.796383 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -247.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538542 (E_RNA) where: Base-Base interactions energy: -83.886 where: short stacking energy: -64.410 Base-Backbone interact. energy: 0.522 local terms energy: -164.174907 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -905.957254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.957254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.957254 (E_RNA) where: Base-Base interactions energy: -613.161 where: short stacking energy: -263.165 Base-Backbone interact. energy: -0.237 local terms energy: -292.559530 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -846.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.236349 (E_RNA) where: Base-Base interactions energy: -583.929 where: short stacking energy: -245.449 Base-Backbone interact. energy: -0.348 local terms energy: -261.960009 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.000000 Total energy: -735.236128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.236128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.236128 (E_RNA) where: Base-Base interactions energy: -488.119 where: short stacking energy: -232.560 Base-Backbone interact. energy: -1.111 local terms energy: -246.005891 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -690.747530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.747530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.747530 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -212.679 Base-Backbone interact. energy: -0.215 local terms energy: -254.643130 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.100000 Total energy: -533.690770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690770 (E_RNA) where: Base-Base interactions energy: -326.913 where: short stacking energy: -163.482 Base-Backbone interact. energy: 0.570 local terms energy: -207.347816 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.150000 Total energy: -476.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782999 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.313 local terms energy: -212.978997 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.200000 Total energy: -357.300749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300749 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.569 local terms energy: -188.010514 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -302.449823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.449823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.449823 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.071 local terms energy: -175.027531 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -233.821403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.821403 (E_RNA) where: Base-Base interactions energy: -89.381 where: short stacking energy: -82.609 Base-Backbone interact. energy: 1.254 local terms energy: -145.694448 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.350000 Total energy: -221.681780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681780 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -47.638 Base-Backbone interact. energy: -0.643 local terms energy: -164.770099 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -901.621201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.621201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.621201 (E_RNA) where: Base-Base interactions energy: -606.769 where: short stacking energy: -249.727 Base-Backbone interact. energy: -1.446 local terms energy: -293.406420 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 0.950000 Total energy: -822.060367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.060367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.060367 (E_RNA) where: Base-Base interactions energy: -558.651 where: short stacking energy: -239.465 Base-Backbone interact. energy: 1.844 local terms energy: -265.252729 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.000000 Total energy: -718.886344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.886344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.886344 (E_RNA) where: Base-Base interactions energy: -465.755 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.603 local terms energy: -252.837958 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -702.185997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.185997 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.633 local terms energy: -258.339051 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -575.487704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487704 (E_RNA) where: Base-Base interactions energy: -353.146 where: short stacking energy: -176.649 Base-Backbone interact. energy: -1.501 local terms energy: -220.841014 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -496.100438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.100438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100438 (E_RNA) where: Base-Base interactions energy: -293.859 where: short stacking energy: -142.947 Base-Backbone interact. energy: 0.192 local terms energy: -202.434097 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.200000 Total energy: -305.283113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.283113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.283113 (E_RNA) where: Base-Base interactions energy: -132.662 where: short stacking energy: -96.752 Base-Backbone interact. energy: 0.145 local terms energy: -174.292773 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -319.085033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.085033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085033 (E_RNA) where: Base-Base interactions energy: -157.287 where: short stacking energy: -82.100 Base-Backbone interact. energy: -1.259 local terms energy: -160.539241 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.300000 Total energy: -237.624770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.624770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.624770 (E_RNA) where: Base-Base interactions energy: -86.845 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.227 local terms energy: -150.553505 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: 8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -220.350659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.350659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.350659 (E_RNA) where: Base-Base interactions energy: -71.893 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.519 local terms energy: -147.939170 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -882.306465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.306465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.306465 (E_RNA) where: Base-Base interactions energy: -589.230 where: short stacking energy: -250.280 Base-Backbone interact. energy: 0.212 local terms energy: -293.288267 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -64.132 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 0.950000 Total energy: -802.394252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.394252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.394252 (E_RNA) where: Base-Base interactions energy: -553.607 where: short stacking energy: -215.443 Base-Backbone interact. energy: 0.725 local terms energy: -249.512388 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.000000 Total energy: -719.597473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.597473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597473 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -194.309 Base-Backbone interact. energy: -0.931 local terms energy: -250.304029 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.050000 Total energy: -697.546316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.546316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.546316 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -213.636 Base-Backbone interact. energy: 0.390 local terms energy: -250.424209 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -565.393867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393867 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.019 local terms energy: -224.700043 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.150000 Total energy: -476.243175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243175 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -132.483 Base-Backbone interact. energy: 0.593 local terms energy: -223.931371 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -328.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.274824 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -90.272 Base-Backbone interact. energy: 0.355 local terms energy: -190.264716 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -324.207125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.207125 (E_RNA) where: Base-Base interactions energy: -157.313 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.571 local terms energy: -166.322568 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.300000 Total energy: -246.509089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.509089 (E_RNA) where: Base-Base interactions energy: -95.990 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.659 local terms energy: -149.860742 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.350000 Total energy: -226.342502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.342502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.342502 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.668 local terms energy: -153.833140 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -901.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.933763 (E_RNA) where: Base-Base interactions energy: -614.390 where: short stacking energy: -246.334 Base-Backbone interact. energy: -1.489 local terms energy: -286.054118 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 0.950000 Total energy: -825.864218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.864218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.864218 (E_RNA) where: Base-Base interactions energy: -584.255 where: short stacking energy: -225.720 Base-Backbone interact. energy: -0.537 local terms energy: -241.072090 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -740.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.757318 (E_RNA) where: Base-Base interactions energy: -493.183 where: short stacking energy: -223.789 Base-Backbone interact. energy: -1.098 local terms energy: -249.274146 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -713.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.802316 (E_RNA) where: Base-Base interactions energy: -457.434 where: short stacking energy: -206.224 Base-Backbone interact. energy: -1.718 local terms energy: -254.650873 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.100000 Total energy: -572.512818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512818 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -166.456 Base-Backbone interact. energy: -1.124 local terms energy: -231.647932 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -474.817478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817478 (E_RNA) where: Base-Base interactions energy: -258.382 where: short stacking energy: -139.347 Base-Backbone interact. energy: 0.860 local terms energy: -222.130885 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -343.099610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.099610 (E_RNA) where: Base-Base interactions energy: -167.617 where: short stacking energy: -107.983 Base-Backbone interact. energy: 2.887 local terms energy: -178.370135 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -313.494388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.494388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.494388 (E_RNA) where: Base-Base interactions energy: -136.886 where: short stacking energy: -90.704 Base-Backbone interact. energy: 2.680 local terms energy: -179.287619 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -270.775257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.775257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.775257 (E_RNA) where: Base-Base interactions energy: -99.981 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.334 local terms energy: -170.460201 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -231.901173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.901173 (E_RNA) where: Base-Base interactions energy: -96.497 where: short stacking energy: -84.138 Base-Backbone interact. energy: -1.277 local terms energy: -135.366485 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -894.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.275361 (E_RNA) where: Base-Base interactions energy: -611.256 where: short stacking energy: -255.107 Base-Backbone interact. energy: -0.401 local terms energy: -282.618114 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -821.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.173501 (E_RNA) where: Base-Base interactions energy: -562.125 where: short stacking energy: -229.977 Base-Backbone interact. energy: -1.592 local terms energy: -257.456802 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.000000 Total energy: -753.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.153437 (E_RNA) where: Base-Base interactions energy: -508.721 where: short stacking energy: -218.563 Base-Backbone interact. energy: -1.465 local terms energy: -242.968143 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -695.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.788127 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -210.843 Base-Backbone interact. energy: -0.660 local terms energy: -254.372698 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -542.425928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425928 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -174.113 Base-Backbone interact. energy: 1.028 local terms energy: -208.242584 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -464.179461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179461 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.257 local terms energy: -201.632438 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.200000 Total energy: -364.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.693323 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.512 local terms energy: -198.765595 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -256.675696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.675696 (E_RNA) where: Base-Base interactions energy: -86.192 where: short stacking energy: -74.274 Base-Backbone interact. energy: 1.101 local terms energy: -171.584112 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -259.756735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.756735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.756735 (E_RNA) where: Base-Base interactions energy: -114.834 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.713 local terms energy: -144.209777 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: 7.863 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.350000 Total energy: -222.210672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.210672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.210672 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.225 local terms energy: -153.993216 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: 6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -899.558344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.558344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.558344 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -245.339 Base-Backbone interact. energy: -2.293 local terms energy: -285.830786 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -839.182559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.182559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.182559 (E_RNA) where: Base-Base interactions energy: -569.182 where: short stacking energy: -229.096 Base-Backbone interact. energy: -0.351 local terms energy: -269.650195 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -743.475063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.475063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.475063 (E_RNA) where: Base-Base interactions energy: -497.970 where: short stacking energy: -224.547 Base-Backbone interact. energy: -0.531 local terms energy: -245.399443 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -685.396549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.396549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.396549 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -200.223 Base-Backbone interact. energy: -0.456 local terms energy: -250.222469 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -53.351 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -526.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409304 (E_RNA) where: Base-Base interactions energy: -317.797 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.385 local terms energy: -208.227927 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.150000 Total energy: -470.791355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.791355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791355 (E_RNA) where: Base-Base interactions energy: -273.744 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.198 local terms energy: -196.848877 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.200000 Total energy: -352.899259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.899259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.899259 (E_RNA) where: Base-Base interactions energy: -164.286 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.200 local terms energy: -189.552538 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -274.974245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.974245 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -88.615 Base-Backbone interact. energy: -2.139 local terms energy: -149.964374 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: 14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -227.074384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.074384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.074384 (E_RNA) where: Base-Base interactions energy: -76.618 where: short stacking energy: -76.818 Base-Backbone interact. energy: 1.361 local terms energy: -152.770303 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: 8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -226.531854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.531854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.531854 (E_RNA) where: Base-Base interactions energy: -80.431 where: short stacking energy: -60.991 Base-Backbone interact. energy: -1.001 local terms energy: -145.099231 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -895.168232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.168232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.168232 (E_RNA) where: Base-Base interactions energy: -612.404 where: short stacking energy: -264.747 Base-Backbone interact. energy: -0.123 local terms energy: -282.641285 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 0.950000 Total energy: -838.413906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.413906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.413906 (E_RNA) where: Base-Base interactions energy: -575.797 where: short stacking energy: -232.833 Base-Backbone interact. energy: 1.020 local terms energy: -263.636642 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -749.328360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.328360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.328360 (E_RNA) where: Base-Base interactions energy: -497.098 where: short stacking energy: -219.909 Base-Backbone interact. energy: 0.401 local terms energy: -252.885522 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -700.144302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.144302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.144302 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -224.251 Base-Backbone interact. energy: -0.003 local terms energy: -256.372817 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -547.173065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173065 (E_RNA) where: Base-Base interactions energy: -330.908 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.461 local terms energy: -216.380437 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -481.371080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.371080 (E_RNA) where: Base-Base interactions energy: -274.540 where: short stacking energy: -150.094 Base-Backbone interact. energy: 0.728 local terms energy: -207.563533 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -349.360878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.360878 (E_RNA) where: Base-Base interactions energy: -173.881 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.419 local terms energy: -175.060976 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -276.219833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.219833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.219833 (E_RNA) where: Base-Base interactions energy: -93.232 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.622 local terms energy: -182.365429 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -299.076084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076084 (E_RNA) where: Base-Base interactions energy: -131.338 where: short stacking energy: -81.265 Base-Backbone interact. energy: -0.733 local terms energy: -167.101951 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -209.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.902962 (E_RNA) where: Base-Base interactions energy: -62.034 where: short stacking energy: -55.446 Base-Backbone interact. energy: -0.133 local terms energy: -147.736046 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: 11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -892.717354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.717354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.717354 (E_RNA) where: Base-Base interactions energy: -612.584 where: short stacking energy: -257.930 Base-Backbone interact. energy: 0.665 local terms energy: -280.798116 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 0.950000 Total energy: -854.562465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.562465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.562465 (E_RNA) where: Base-Base interactions energy: -593.049 where: short stacking energy: -225.881 Base-Backbone interact. energy: -0.664 local terms energy: -260.849377 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -743.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.560221 (E_RNA) where: Base-Base interactions energy: -501.381 where: short stacking energy: -212.942 Base-Backbone interact. energy: -0.427 local terms energy: -241.752806 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -705.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.207484 (E_RNA) where: Base-Base interactions energy: -446.792 where: short stacking energy: -204.564 Base-Backbone interact. energy: -0.527 local terms energy: -257.888912 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.100000 Total energy: -521.469190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469190 (E_RNA) where: Base-Base interactions energy: -300.710 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.114 local terms energy: -220.644571 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -500.619449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.619449 (E_RNA) where: Base-Base interactions energy: -296.489 where: short stacking energy: -151.699 Base-Backbone interact. energy: -1.200 local terms energy: -203.584220 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -384.455547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.455547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455547 (E_RNA) where: Base-Base interactions energy: -195.999 where: short stacking energy: -127.239 Base-Backbone interact. energy: -1.203 local terms energy: -187.252849 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.250000 Total energy: -262.937568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.937568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.937568 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.492 local terms energy: -186.861058 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: 9.961 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -240.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.588356 (E_RNA) where: Base-Base interactions energy: -78.615 where: short stacking energy: -72.899 Base-Backbone interact. energy: 0.051 local terms energy: -162.025036 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -219.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.039375 (E_RNA) where: Base-Base interactions energy: -81.704 where: short stacking energy: -62.715 Base-Backbone interact. energy: 0.989 local terms energy: -138.324004 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -893.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.603367 (E_RNA) where: Base-Base interactions energy: -603.978 where: short stacking energy: -260.137 Base-Backbone interact. energy: 0.320 local terms energy: -289.945699 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -860.227912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.227912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.227912 (E_RNA) where: Base-Base interactions energy: -606.194 where: short stacking energy: -230.729 Base-Backbone interact. energy: 1.947 local terms energy: -255.981297 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -740.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.695932 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -228.020 Base-Backbone interact. energy: 1.864 local terms energy: -248.123141 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -715.455797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.455797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.455797 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -216.367 Base-Backbone interact. energy: -0.860 local terms energy: -260.460790 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.100000 Total energy: -542.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.614963 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.452 local terms energy: -222.403304 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -483.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992716 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -134.530 Base-Backbone interact. energy: 0.132 local terms energy: -210.547237 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -379.640554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.640554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.640554 (E_RNA) where: Base-Base interactions energy: -193.419 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.682 local terms energy: -185.539156 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.250000 Total energy: -268.212702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212702 (E_RNA) where: Base-Base interactions energy: -97.726 where: short stacking energy: -68.223 Base-Backbone interact. energy: 0.153 local terms energy: -170.639992 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: 6.503 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.300000 Total energy: -227.629882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629882 (E_RNA) where: Base-Base interactions energy: -63.290 where: short stacking energy: -56.515 Base-Backbone interact. energy: -1.346 local terms energy: -163.643929 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -235.913233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.913233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.913233 (E_RNA) where: Base-Base interactions energy: -73.585 where: short stacking energy: -65.371 Base-Backbone interact. energy: 0.677 local terms energy: -163.004858 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -874.613674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.613674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.613674 (E_RNA) where: Base-Base interactions energy: -594.221 where: short stacking energy: -238.909 Base-Backbone interact. energy: -2.436 local terms energy: -277.956912 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 0.950000 Total energy: -856.903497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.903497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.903497 (E_RNA) where: Base-Base interactions energy: -573.865 where: short stacking energy: -240.785 Base-Backbone interact. energy: -0.691 local terms energy: -282.347228 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -757.911181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.911181 (E_RNA) where: Base-Base interactions energy: -508.120 where: short stacking energy: -242.544 Base-Backbone interact. energy: -0.225 local terms energy: -249.565665 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.050000 Total energy: -687.683653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.683653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.683653 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -214.266 Base-Backbone interact. energy: -0.747 local terms energy: -248.069649 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.100000 Total energy: -487.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117934 (E_RNA) where: Base-Base interactions energy: -283.964 where: short stacking energy: -141.314 Base-Backbone interact. energy: -1.888 local terms energy: -201.265388 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -519.861586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861586 (E_RNA) where: Base-Base interactions energy: -289.521 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.957 local terms energy: -230.778697 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -352.935834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.935834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.935834 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -112.816 Base-Backbone interact. energy: 2.619 local terms energy: -170.196636 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -261.094573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094573 (E_RNA) where: Base-Base interactions energy: -110.273 where: short stacking energy: -84.437 Base-Backbone interact. energy: 1.566 local terms energy: -152.387380 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.300000 Total energy: -245.865803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.865803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.865803 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -83.610 Base-Backbone interact. energy: 1.769 local terms energy: -158.245624 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -233.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.745757 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -80.665 Base-Backbone interact. energy: 3.280 local terms energy: -146.815022 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: 5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -863.471035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.471035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.471035 (E_RNA) where: Base-Base interactions energy: -591.073 where: short stacking energy: -238.042 Base-Backbone interact. energy: -1.163 local terms energy: -271.235537 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 0.950000 Total energy: -867.970976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.970976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.970976 (E_RNA) where: Base-Base interactions energy: -578.093 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.578 local terms energy: -289.300139 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -716.048369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.048369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.048369 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.688 local terms energy: -258.024119 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -703.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.675828 (E_RNA) where: Base-Base interactions energy: -448.707 where: short stacking energy: -218.239 Base-Backbone interact. energy: -1.018 local terms energy: -255.510669 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -484.900166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.900166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.900166 (E_RNA) where: Base-Base interactions energy: -273.089 where: short stacking energy: -156.691 Base-Backbone interact. energy: -1.029 local terms energy: -210.781338 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.150000 Total energy: -535.091453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091453 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -161.132 Base-Backbone interact. energy: -3.803 local terms energy: -204.133307 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.200000 Total energy: -391.345143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345143 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -102.983 Base-Backbone interact. energy: -1.543 local terms energy: -192.703455 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -282.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.097047 (E_RNA) where: Base-Base interactions energy: -112.272 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.698 local terms energy: -169.126550 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -281.739362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.739362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.739362 (E_RNA) where: Base-Base interactions energy: -106.881 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.826 local terms energy: -174.032309 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: 2.662 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.350000 Total energy: -231.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.013612 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -72.487 Base-Backbone interact. energy: 1.282 local terms energy: -148.719699 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: 14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -877.803172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.803172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.803172 (E_RNA) where: Base-Base interactions energy: -607.190 where: short stacking energy: -231.779 Base-Backbone interact. energy: -0.896 local terms energy: -269.717152 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -853.134517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.134517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.134517 (E_RNA) where: Base-Base interactions energy: -569.590 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.820 local terms energy: -282.724281 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.000000 Total energy: -707.450714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.450714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.450714 (E_RNA) where: Base-Base interactions energy: -464.736 where: short stacking energy: -228.077 Base-Backbone interact. energy: -0.394 local terms energy: -243.814290 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -703.003892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.003892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.003892 (E_RNA) where: Base-Base interactions energy: -449.293 where: short stacking energy: -213.233 Base-Backbone interact. energy: -1.574 local terms energy: -252.137268 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -563.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591945 (E_RNA) where: Base-Base interactions energy: -343.388 where: short stacking energy: -162.867 Base-Backbone interact. energy: -1.833 local terms energy: -218.370275 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -470.337126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.337126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.337126 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.426 local terms energy: -205.497672 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -417.118987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.118987 (E_RNA) where: Base-Base interactions energy: -227.023 where: short stacking energy: -129.246 Base-Backbone interact. energy: 0.915 local terms energy: -191.010753 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.250000 Total energy: -254.294262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.294262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.294262 (E_RNA) where: Base-Base interactions energy: -91.554 where: short stacking energy: -57.417 Base-Backbone interact. energy: 0.410 local terms energy: -163.151129 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: 10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -251.998955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.998955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.998955 (E_RNA) where: Base-Base interactions energy: -97.821 where: short stacking energy: -84.929 Base-Backbone interact. energy: 2.033 local terms energy: -156.211179 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -214.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292754 (E_RNA) where: Base-Base interactions energy: -89.659 where: short stacking energy: -63.802 Base-Backbone interact. energy: -1.228 local terms energy: -125.124085 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: 11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -894.709400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.709400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.709400 (E_RNA) where: Base-Base interactions energy: -604.107 where: short stacking energy: -239.784 Base-Backbone interact. energy: -1.893 local terms energy: -288.709444 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -868.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.173886 (E_RNA) where: Base-Base interactions energy: -590.887 where: short stacking energy: -237.812 Base-Backbone interact. energy: -1.890 local terms energy: -275.396871 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.000000 Total energy: -712.434947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.434947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.434947 (E_RNA) where: Base-Base interactions energy: -460.795 where: short stacking energy: -213.519 Base-Backbone interact. energy: -1.215 local terms energy: -250.424937 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.201319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201319 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -173.743 Base-Backbone interact. energy: 0.738 local terms energy: -228.087763 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -675.406672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.406672 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -202.974 Base-Backbone interact. energy: 0.913 local terms energy: -241.345751 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.150000 Total energy: -460.432362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.432362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432362 (E_RNA) where: Base-Base interactions energy: -240.401 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.577 local terms energy: -219.453853 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.200000 Total energy: -366.303401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.303401 (E_RNA) where: Base-Base interactions energy: -174.213 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.643 local terms energy: -191.447273 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -248.790995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.790995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.790995 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -74.124 Base-Backbone interact. energy: 3.305 local terms energy: -155.434981 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.300000 Total energy: -246.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.229984 (E_RNA) where: Base-Base interactions energy: -102.230 where: short stacking energy: -75.582 Base-Backbone interact. energy: 0.816 local terms energy: -144.815408 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -231.131218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.131218 (E_RNA) where: Base-Base interactions energy: -95.048 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.574 local terms energy: -135.508558 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: 9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -891.747128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.747128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.747128 (E_RNA) where: Base-Base interactions energy: -597.726 where: short stacking energy: -254.831 Base-Backbone interact. energy: -0.501 local terms energy: -293.519674 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -862.501969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.501969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.501969 (E_RNA) where: Base-Base interactions energy: -598.141 where: short stacking energy: -226.557 Base-Backbone interact. energy: -1.988 local terms energy: -262.373037 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -715.777483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.777483 (E_RNA) where: Base-Base interactions energy: -476.442 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.721 local terms energy: -238.614507 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.050000 Total energy: -607.565830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565830 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -188.188 Base-Backbone interact. energy: -0.184 local terms energy: -242.092827 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -676.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.686961 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -191.409 Base-Backbone interact. energy: -0.864 local terms energy: -246.648888 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -486.996681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.996681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.996681 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.840 local terms energy: -209.181328 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.200000 Total energy: -335.087723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.087723 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -96.630 Base-Backbone interact. energy: -1.309 local terms energy: -168.817120 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -268.685721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.685721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.685721 (E_RNA) where: Base-Base interactions energy: -106.029 where: short stacking energy: -92.614 Base-Backbone interact. energy: -1.257 local terms energy: -161.399157 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.300000 Total energy: -258.340833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.340833 (E_RNA) where: Base-Base interactions energy: -91.002 where: short stacking energy: -75.696 Base-Backbone interact. energy: -1.037 local terms energy: -166.301787 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -215.293184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.293184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.293184 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -84.833 Base-Backbone interact. energy: 1.156 local terms energy: -130.473283 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -884.774144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.774144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.774144 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -253.181 Base-Backbone interact. energy: -1.364 local terms energy: -281.218911 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -856.869266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.869266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.869266 (E_RNA) where: Base-Base interactions energy: -586.613 where: short stacking energy: -238.907 Base-Backbone interact. energy: -0.984 local terms energy: -269.272599 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.000000 Total energy: -699.953114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.953114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.953114 (E_RNA) where: Base-Base interactions energy: -453.068 where: short stacking energy: -209.570 Base-Backbone interact. energy: 0.042 local terms energy: -248.304346 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -670.619639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.619639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.619639 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -202.039 Base-Backbone interact. energy: -0.562 local terms energy: -241.577400 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -559.907818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907818 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.908 local terms energy: -202.189822 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -450.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.435930 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -130.106 Base-Backbone interact. energy: 0.274 local terms energy: -220.221172 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -375.975549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975549 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -117.016 Base-Backbone interact. energy: -1.525 local terms energy: -206.192110 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -252.401253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401253 (E_RNA) where: Base-Base interactions energy: -108.559 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.052 local terms energy: -143.789938 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -242.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.395679 (E_RNA) where: Base-Base interactions energy: -98.288 where: short stacking energy: -92.806 Base-Backbone interact. energy: 3.969 local terms energy: -148.076847 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.350000 Total energy: -211.823872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.823872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.823872 (E_RNA) where: Base-Base interactions energy: -67.205 where: short stacking energy: -59.857 Base-Backbone interact. energy: -1.497 local terms energy: -143.121878 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: 10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -877.779363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.779363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.779363 (E_RNA) where: Base-Base interactions energy: -597.844 where: short stacking energy: -251.788 Base-Backbone interact. energy: 0.350 local terms energy: -280.285436 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 0.950000 Total energy: -829.799491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.799491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.799491 (E_RNA) where: Base-Base interactions energy: -570.513 where: short stacking energy: -244.921 Base-Backbone interact. energy: -1.203 local terms energy: -258.170149 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -683.508449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.508449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.508449 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -217.926 Base-Backbone interact. energy: 0.412 local terms energy: -249.595241 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -653.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.055390 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -200.742 Base-Backbone interact. energy: -1.281 local terms energy: -244.586114 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -558.707546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707546 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -181.142 Base-Backbone interact. energy: 1.053 local terms energy: -232.621650 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.150000 Total energy: -476.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483392 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -141.175 Base-Backbone interact. energy: 1.736 local terms energy: -209.840306 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.200000 Total energy: -354.115583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.115583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115583 (E_RNA) where: Base-Base interactions energy: -178.126 where: short stacking energy: -99.099 Base-Backbone interact. energy: 0.179 local terms energy: -176.168434 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -295.494260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.494260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.494260 (E_RNA) where: Base-Base interactions energy: -131.538 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.739 local terms energy: -163.217391 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -231.808736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808736 (E_RNA) where: Base-Base interactions energy: -72.636 where: short stacking energy: -71.468 Base-Backbone interact. energy: -1.514 local terms energy: -157.658682 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.350000 Total energy: -210.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421176 (E_RNA) where: Base-Base interactions energy: -62.149 where: short stacking energy: -42.034 Base-Backbone interact. energy: 1.776 local terms energy: -152.249170 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: 13.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -909.748208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.748208 (E_RNA) where: Base-Base interactions energy: -619.270 where: short stacking energy: -246.193 Base-Backbone interact. energy: -0.673 local terms energy: -289.805523 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -69.494 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -805.832588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.832588 (E_RNA) where: Base-Base interactions energy: -546.725 where: short stacking energy: -213.807 Base-Backbone interact. energy: -1.091 local terms energy: -258.016687 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.000000 Total energy: -685.679392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.679392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.679392 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -217.614 Base-Backbone interact. energy: -0.827 local terms energy: -258.476837 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -720.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.023373 (E_RNA) where: Base-Base interactions energy: -478.734 where: short stacking energy: -226.290 Base-Backbone interact. energy: -1.868 local terms energy: -240.399067 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -512.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703737 (E_RNA) where: Base-Base interactions energy: -281.013 where: short stacking energy: -153.618 Base-Backbone interact. energy: -1.803 local terms energy: -230.014091 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -476.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034293 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -121.741 Base-Backbone interact. energy: 0.982 local terms energy: -186.896776 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -365.722740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.722740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.722740 (E_RNA) where: Base-Base interactions energy: -185.199 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.783 local terms energy: -179.741515 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -270.341255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.341255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.341255 (E_RNA) where: Base-Base interactions energy: -101.280 where: short stacking energy: -95.576 Base-Backbone interact. energy: 1.488 local terms energy: -170.549118 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.300000 Total energy: -234.921224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.921224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.921224 (E_RNA) where: Base-Base interactions energy: -91.012 where: short stacking energy: -77.018 Base-Backbone interact. energy: 3.908 local terms energy: -147.817124 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: 6.017 Dist. restrs. and SS energy: 0.000 (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: -234.958673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.958673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.958673 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -62.374 Base-Backbone interact. energy: -1.192 local terms energy: -168.345265 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -887.832638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.832638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.832638 (E_RNA) where: Base-Base interactions energy: -590.085 where: short stacking energy: -255.397 Base-Backbone interact. energy: -1.275 local terms energy: -296.472675 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -803.091385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.091385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.091385 (E_RNA) where: Base-Base interactions energy: -547.945 where: short stacking energy: -210.005 Base-Backbone interact. energy: -0.726 local terms energy: -255.917289 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -732.133590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.133590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.133590 (E_RNA) where: Base-Base interactions energy: -475.115 where: short stacking energy: -228.319 Base-Backbone interact. energy: -1.034 local terms energy: -255.984782 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -668.023104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.023104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.023104 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -185.873 Base-Backbone interact. energy: -1.441 local terms energy: -229.616492 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -502.142865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.142865 (E_RNA) where: Base-Base interactions energy: -288.598 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.497 local terms energy: -213.210298 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -451.502819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.502819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502819 (E_RNA) where: Base-Base interactions energy: -252.351 where: short stacking energy: -138.173 Base-Backbone interact. energy: -1.616 local terms energy: -197.535948 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -372.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471782 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -95.859 Base-Backbone interact. energy: 2.331 local terms energy: -186.184431 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -260.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.944213 (E_RNA) where: Base-Base interactions energy: -81.759 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.633 local terms energy: -178.551869 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -254.220105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.220105 (E_RNA) where: Base-Base interactions energy: -104.071 where: short stacking energy: -81.978 Base-Backbone interact. energy: -1.006 local terms energy: -149.143133 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: 4.759 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.350000 Total energy: -226.852720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852720 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.286 local terms energy: -153.771225 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -898.958959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.958959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.958959 (E_RNA) where: Base-Base interactions energy: -618.924 where: short stacking energy: -268.208 Base-Backbone interact. energy: -0.709 local terms energy: -279.325951 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -814.945584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945584 (E_RNA) where: Base-Base interactions energy: -553.649 where: short stacking energy: -222.087 Base-Backbone interact. energy: -0.949 local terms energy: -260.347832 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -725.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.204485 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -225.378 Base-Backbone interact. energy: 0.220 local terms energy: -258.477423 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.050000 Total energy: -643.504612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.504612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.504612 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -186.202 Base-Backbone interact. energy: -1.207 local terms energy: -218.218809 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -554.335325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335325 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -172.043 Base-Backbone interact. energy: -1.090 local terms energy: -227.756485 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -469.474098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.474098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474098 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -133.871 Base-Backbone interact. energy: 0.316 local terms energy: -193.020650 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.200000 Total energy: -391.603761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603761 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -119.649 Base-Backbone interact. energy: 0.170 local terms energy: -191.500746 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -268.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.450401 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -93.008 Base-Backbone interact. energy: -1.896 local terms energy: -168.328117 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -244.505986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505986 (E_RNA) where: Base-Base interactions energy: -98.034 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.868 local terms energy: -145.603869 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.350000 Total energy: -210.907569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.907569 (E_RNA) where: Base-Base interactions energy: -67.453 where: short stacking energy: -63.097 Base-Backbone interact. energy: 3.002 local terms energy: -146.456165 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: 5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -895.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.268980 (E_RNA) where: Base-Base interactions energy: -617.931 where: short stacking energy: -267.310 Base-Backbone interact. energy: -0.383 local terms energy: -276.955443 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 0.950000 Total energy: -807.678112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.678112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.678112 (E_RNA) where: Base-Base interactions energy: -547.702 where: short stacking energy: -208.005 Base-Backbone interact. energy: 0.959 local terms energy: -260.934500 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.000000 Total energy: -746.850456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.850456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.850456 (E_RNA) where: Base-Base interactions energy: -494.853 where: short stacking energy: -235.926 Base-Backbone interact. energy: 1.810 local terms energy: -253.808307 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -657.326429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.326429 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.700 local terms energy: -230.227365 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -535.524070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524070 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.452 local terms energy: -225.348657 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.150000 Total energy: -459.838719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.838719 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -138.142 Base-Backbone interact. energy: 0.589 local terms energy: -199.947380 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -393.930349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.930349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.930349 (E_RNA) where: Base-Base interactions energy: -223.929 where: short stacking energy: -123.178 Base-Backbone interact. energy: 4.576 local terms energy: -174.748152 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -242.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.528656 (E_RNA) where: Base-Base interactions energy: -104.110 where: short stacking energy: -63.913 Base-Backbone interact. energy: 1.771 local terms energy: -140.188958 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: 10.341 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.300000 Total energy: -244.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221413 (E_RNA) where: Base-Base interactions energy: -86.068 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.706 local terms energy: -157.447642 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: 3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -214.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.032605 (E_RNA) where: Base-Base interactions energy: -78.693 where: short stacking energy: -74.468 Base-Backbone interact. energy: 3.220 local terms energy: -139.160873 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -892.180940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.180940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.180940 (E_RNA) where: Base-Base interactions energy: -615.429 where: short stacking energy: -264.478 Base-Backbone interact. energy: -0.144 local terms energy: -276.607409 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 0.950000 Total energy: -830.498793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.498793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.498793 (E_RNA) where: Base-Base interactions energy: -567.617 where: short stacking energy: -225.900 Base-Backbone interact. energy: -3.152 local terms energy: -259.729162 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -706.734973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.734973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.734973 (E_RNA) where: Base-Base interactions energy: -464.292 where: short stacking energy: -218.659 Base-Backbone interact. energy: 1.066 local terms energy: -243.509292 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.050000 Total energy: -643.230314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.230314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.230314 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -181.488 Base-Backbone interact. energy: -1.072 local terms energy: -239.464169 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -535.199463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199463 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -167.775 Base-Backbone interact. energy: -1.056 local terms energy: -231.005624 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.150000 Total energy: -458.303366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.303366 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.759 local terms energy: -198.117372 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.200000 Total energy: -475.855426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855426 (E_RNA) where: Base-Base interactions energy: -277.588 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.948 local terms energy: -199.485411 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -274.631885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.631885 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.276 local terms energy: -166.839678 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -263.717693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.717693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.717693 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -69.560 Base-Backbone interact. energy: 1.817 local terms energy: -179.629589 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.350000 Total energy: -218.587845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587845 (E_RNA) where: Base-Base interactions energy: -71.769 where: short stacking energy: -51.585 Base-Backbone interact. energy: 0.586 local terms energy: -148.252594 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: 6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -888.855449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.855449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.855449 (E_RNA) where: Base-Base interactions energy: -609.704 where: short stacking energy: -251.692 Base-Backbone interact. energy: 0.908 local terms energy: -280.059258 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -828.159310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.159310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.159310 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -219.159 Base-Backbone interact. energy: -0.935 local terms energy: -255.820297 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -58.256 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -722.081887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.081887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.081887 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -223.128 Base-Backbone interact. energy: -0.470 local terms energy: -260.470778 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -673.070720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.070720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.070720 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -202.083 Base-Backbone interact. energy: 1.072 local terms energy: -262.363967 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -522.231397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.231397 (E_RNA) where: Base-Base interactions energy: -298.146 where: short stacking energy: -163.487 Base-Backbone interact. energy: 0.437 local terms energy: -224.521929 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.150000 Total energy: -490.667174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.667174 (E_RNA) where: Base-Base interactions energy: -288.464 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.499 local terms energy: -201.703592 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -350.208434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208434 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -101.583 Base-Backbone interact. energy: -1.033 local terms energy: -185.722348 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -269.658939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.658939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.658939 (E_RNA) where: Base-Base interactions energy: -119.496 where: short stacking energy: -64.073 Base-Backbone interact. energy: 1.205 local terms energy: -151.368573 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.300000 Total energy: -228.442925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.442925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.442925 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.741 local terms energy: -157.173335 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -236.010791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.010791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.010791 (E_RNA) where: Base-Base interactions energy: -91.172 where: short stacking energy: -88.132 Base-Backbone interact. energy: 1.016 local terms energy: -145.854782 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -896.043119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.043119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.043119 (E_RNA) where: Base-Base interactions energy: -600.110 where: short stacking energy: -244.536 Base-Backbone interact. energy: -0.786 local terms energy: -295.146738 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -845.573691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.573691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.573691 (E_RNA) where: Base-Base interactions energy: -594.393 where: short stacking energy: -229.646 Base-Backbone interact. energy: -1.459 local terms energy: -249.722130 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.000000 Total energy: -718.900735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.900735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.900735 (E_RNA) where: Base-Base interactions energy: -460.891 where: short stacking energy: -220.234 Base-Backbone interact. energy: -0.931 local terms energy: -257.172266 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -655.815592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.815592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.815592 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -200.970 Base-Backbone interact. energy: -0.618 local terms energy: -242.918358 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.100000 Total energy: -523.721505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.721505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.721505 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.298 local terms energy: -223.445258 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.150000 Total energy: -492.878267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.878267 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -142.135 Base-Backbone interact. energy: 3.901 local terms energy: -219.749204 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.200000 Total energy: -393.792614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.792614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.792614 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -124.872 Base-Backbone interact. energy: -1.157 local terms energy: -183.412409 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -253.223744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.223744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.223744 (E_RNA) where: Base-Base interactions energy: -95.898 where: short stacking energy: -90.005 Base-Backbone interact. energy: 0.257 local terms energy: -157.582469 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: 4.722 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.300000 Total energy: -233.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.557718 (E_RNA) where: Base-Base interactions energy: -68.400 where: short stacking energy: -59.348 Base-Backbone interact. energy: 2.595 local terms energy: -169.143396 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -228.029834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.029834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.029834 (E_RNA) where: Base-Base interactions energy: -65.558 where: short stacking energy: -60.334 Base-Backbone interact. energy: -0.874 local terms energy: -161.856603 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -887.750973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.750973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.750973 (E_RNA) where: Base-Base interactions energy: -597.131 where: short stacking energy: -253.312 Base-Backbone interact. energy: 1.273 local terms energy: -291.893249 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 0.950000 Total energy: -872.074328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.074328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.074328 (E_RNA) where: Base-Base interactions energy: -602.713 where: short stacking energy: -226.278 Base-Backbone interact. energy: -1.264 local terms energy: -268.096916 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -766.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.086509 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -213.776 Base-Backbone interact. energy: -0.985 local terms energy: -267.484273 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -664.367305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.367305 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -200.237 Base-Backbone interact. energy: -1.326 local terms energy: -241.820207 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -546.092463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092463 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -176.699 Base-Backbone interact. energy: 0.176 local terms energy: -231.564127 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.150000 Total energy: -491.387601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387601 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -156.190 Base-Backbone interact. energy: 2.496 local terms energy: -221.069224 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -363.860921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.860921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860921 (E_RNA) where: Base-Base interactions energy: -183.903 where: short stacking energy: -108.888 Base-Backbone interact. energy: 1.735 local terms energy: -181.849529 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -275.006339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.006339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.006339 (E_RNA) where: Base-Base interactions energy: -107.204 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.072 local terms energy: -170.086164 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -240.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789845 (E_RNA) where: Base-Base interactions energy: -91.891 where: short stacking energy: -75.937 Base-Backbone interact. energy: 3.085 local terms energy: -152.363199 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: 12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -233.340104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.340104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.340104 (E_RNA) where: Base-Base interactions energy: -78.209 where: short stacking energy: -66.937 Base-Backbone interact. energy: 2.627 local terms energy: -157.758022 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: 5.704 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -864.452305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.452305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.452305 (E_RNA) where: Base-Base interactions energy: -588.611 where: short stacking energy: -247.068 Base-Backbone interact. energy: -0.700 local terms energy: -275.141469 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 0.950000 Total energy: -832.735983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.735983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.735983 (E_RNA) where: Base-Base interactions energy: -566.500 where: short stacking energy: -216.745 Base-Backbone interact. energy: -2.808 local terms energy: -263.427613 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -761.902133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.902133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.902133 (E_RNA) where: Base-Base interactions energy: -501.310 where: short stacking energy: -237.858 Base-Backbone interact. energy: -0.812 local terms energy: -259.779522 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -650.968018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.968018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.968018 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -204.933 Base-Backbone interact. energy: -0.666 local terms energy: -231.256212 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.100000 Total energy: -555.242096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242096 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -192.354 Base-Backbone interact. energy: -0.459 local terms energy: -224.007281 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -462.533675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.533675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.533675 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.444 local terms energy: -202.198415 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.200000 Total energy: -362.384199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.384199 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.291 local terms energy: -186.939112 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -259.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.822347 (E_RNA) where: Base-Base interactions energy: -106.362 where: short stacking energy: -73.794 Base-Backbone interact. energy: -1.006 local terms energy: -152.454045 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.300000 Total energy: -244.587211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.587211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.587211 (E_RNA) where: Base-Base interactions energy: -92.913 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.235 local terms energy: -152.946837 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -214.476553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476553 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -76.372 Base-Backbone interact. energy: 5.055 local terms energy: -128.410241 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -875.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.939965 (E_RNA) where: Base-Base interactions energy: -598.731 where: short stacking energy: -242.508 Base-Backbone interact. energy: -0.482 local terms energy: -276.727530 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 0.950000 Total energy: -838.519469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.519469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.519469 (E_RNA) where: Base-Base interactions energy: -580.584 where: short stacking energy: -236.545 Base-Backbone interact. energy: -1.137 local terms energy: -256.798562 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.000000 Total energy: -735.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.207148 (E_RNA) where: Base-Base interactions energy: -482.394 where: short stacking energy: -215.683 Base-Backbone interact. energy: -0.041 local terms energy: -253.039855 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -655.724890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.724890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.724890 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -211.790 Base-Backbone interact. energy: -1.212 local terms energy: -232.993238 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -551.221769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221769 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.874 local terms energy: -227.204339 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.150000 Total energy: -462.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956160 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.737 local terms energy: -208.599055 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.200000 Total energy: -341.870813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.870813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870813 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -102.579 Base-Backbone interact. energy: -1.045 local terms energy: -170.116587 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.250000 Total energy: -284.425002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425002 (E_RNA) where: Base-Base interactions energy: -108.512 where: short stacking energy: -78.121 Base-Backbone interact. energy: 0.586 local terms energy: -176.498760 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.300000 Total energy: -230.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.660314 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -70.120 Base-Backbone interact. energy: -1.025 local terms energy: -144.658330 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: 14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -217.459347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.459347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.459347 (E_RNA) where: Base-Base interactions energy: -71.098 where: short stacking energy: -58.859 Base-Backbone interact. energy: 2.144 local terms energy: -148.505285 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: 0.240 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -895.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.815371 (E_RNA) where: Base-Base interactions energy: -614.858 where: short stacking energy: -251.182 Base-Backbone interact. energy: -2.014 local terms energy: -278.942854 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 0.950000 Total energy: -834.790975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.790975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.790975 (E_RNA) where: Base-Base interactions energy: -567.764 where: short stacking energy: -225.568 Base-Backbone interact. energy: -0.003 local terms energy: -267.023547 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.000000 Total energy: -744.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.392339 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -238.040 Base-Backbone interact. energy: -0.068 local terms energy: -251.140343 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -646.324025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.324025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.324025 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -193.727 Base-Backbone interact. energy: -1.099 local terms energy: -240.358454 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.100000 Total energy: -543.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914194 (E_RNA) where: Base-Base interactions energy: -311.400 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.673 local terms energy: -231.841112 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -466.099165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099165 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -154.595 Base-Backbone interact. energy: 1.368 local terms energy: -190.163756 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -385.664264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.664264 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -118.844 Base-Backbone interact. energy: 2.184 local terms energy: -187.843619 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -292.732083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.732083 (E_RNA) where: Base-Base interactions energy: -121.835 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.685 local terms energy: -170.211397 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -253.392904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.392904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.392904 (E_RNA) where: Base-Base interactions energy: -77.370 where: short stacking energy: -77.120 Base-Backbone interact. energy: 1.528 local terms energy: -177.550576 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -228.135928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.135928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.135928 (E_RNA) where: Base-Base interactions energy: -70.660 where: short stacking energy: -58.817 Base-Backbone interact. energy: 2.194 local terms energy: -159.833298 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -887.353099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.353099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.353099 (E_RNA) where: Base-Base interactions energy: -603.288 where: short stacking energy: -253.239 Base-Backbone interact. energy: -2.198 local terms energy: -281.866782 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 0.950000 Total energy: -806.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.058801 (E_RNA) where: Base-Base interactions energy: -542.346 where: short stacking energy: -228.347 Base-Backbone interact. energy: 0.623 local terms energy: -264.335838 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -745.652574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.652574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.652574 (E_RNA) where: Base-Base interactions energy: -480.483 where: short stacking energy: -222.263 Base-Backbone interact. energy: -1.310 local terms energy: -263.859703 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -658.292119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.292119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.292119 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -206.639 Base-Backbone interact. energy: -0.171 local terms energy: -239.844014 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.100000 Total energy: -568.924628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924628 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -158.819 Base-Backbone interact. energy: 0.229 local terms energy: -226.710902 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.150000 Total energy: -455.221406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.221406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.221406 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -137.126 Base-Backbone interact. energy: -2.175 local terms energy: -203.354893 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -367.595710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.595710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.595710 (E_RNA) where: Base-Base interactions energy: -171.725 where: short stacking energy: -121.133 Base-Backbone interact. energy: -0.547 local terms energy: -197.921868 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -269.313617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313617 (E_RNA) where: Base-Base interactions energy: -111.048 where: short stacking energy: -69.509 Base-Backbone interact. energy: -1.390 local terms energy: -156.875055 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: 13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -229.424156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.424156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424156 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -71.350 Base-Backbone interact. energy: 1.870 local terms energy: -160.264499 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -223.290676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290676 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -78.078 Base-Backbone interact. energy: 0.558 local terms energy: -143.612755 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -873.544318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.544318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544318 (E_RNA) where: Base-Base interactions energy: -607.156 where: short stacking energy: -256.289 Base-Backbone interact. energy: -0.387 local terms energy: -266.001276 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -822.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.388331 (E_RNA) where: Base-Base interactions energy: -572.496 where: short stacking energy: -243.932 Base-Backbone interact. energy: 2.186 local terms energy: -252.426410 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -738.311146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.311146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.311146 (E_RNA) where: Base-Base interactions energy: -479.273 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.145 local terms energy: -260.372750 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -647.659991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.659991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.659991 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -194.960 Base-Backbone interact. energy: -0.887 local terms energy: -238.334627 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -568.523198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523198 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.369 local terms energy: -238.379647 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.150000 Total energy: -467.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506715 (E_RNA) where: Base-Base interactions energy: -270.225 where: short stacking energy: -147.761 Base-Backbone interact. energy: -1.051 local terms energy: -196.649711 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -334.247210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.247210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.247210 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.842 local terms energy: -180.657476 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -3.240 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -271.854184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.854184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.854184 (E_RNA) where: Base-Base interactions energy: -114.074 where: short stacking energy: -84.585 Base-Backbone interact. energy: 1.514 local terms energy: -159.293743 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -245.720328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.720328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.720328 (E_RNA) where: Base-Base interactions energy: -84.940 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.324 local terms energy: -161.050441 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -216.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.537278 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -67.537 Base-Backbone interact. energy: -0.652 local terms energy: -148.783635 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: 9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -876.423609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.423609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.423609 (E_RNA) where: Base-Base interactions energy: -600.041 where: short stacking energy: -257.669 Base-Backbone interact. energy: -0.878 local terms energy: -276.094299 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -810.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.111842 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -211.962 Base-Backbone interact. energy: -0.766 local terms energy: -259.528136 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -758.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.246711 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -224.422 Base-Backbone interact. energy: -0.777 local terms energy: -242.172888 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -670.577925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.577925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.577925 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.597 local terms energy: -232.780913 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -566.012390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012390 (E_RNA) where: Base-Base interactions energy: -342.068 where: short stacking energy: -175.320 Base-Backbone interact. energy: 3.139 local terms energy: -227.083104 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.150000 Total energy: -473.646478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646478 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.633 local terms energy: -202.600733 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -430.452937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452937 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -119.340 Base-Backbone interact. energy: 1.458 local terms energy: -193.387914 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -286.829222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.829222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.829222 (E_RNA) where: Base-Base interactions energy: -124.857 where: short stacking energy: -102.757 Base-Backbone interact. energy: 1.979 local terms energy: -163.951471 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: 4.279 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.300000 Total energy: -235.576812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.576812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.576812 (E_RNA) where: Base-Base interactions energy: -91.923 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.449 local terms energy: -143.205082 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -225.462099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.462099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.462099 (E_RNA) where: Base-Base interactions energy: -71.304 where: short stacking energy: -65.678 Base-Backbone interact. energy: -0.178 local terms energy: -154.032337 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: 5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -873.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.822941 (E_RNA) where: Base-Base interactions energy: -588.221 where: short stacking energy: -245.835 Base-Backbone interact. energy: -0.566 local terms energy: -285.731934 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -817.589988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.589988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.589988 (E_RNA) where: Base-Base interactions energy: -561.199 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.047 local terms energy: -257.484907 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -740.035661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.035661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.035661 (E_RNA) where: Base-Base interactions energy: -470.194 where: short stacking energy: -217.068 Base-Backbone interact. energy: -0.453 local terms energy: -269.388446 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -664.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.947872 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -184.476 Base-Backbone interact. energy: -3.281 local terms energy: -237.761150 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -584.816700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.816700 (E_RNA) where: Base-Base interactions energy: -338.093 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.660 local terms energy: -246.064539 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -460.305010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.305010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.305010 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -128.314 Base-Backbone interact. energy: -1.222 local terms energy: -199.313579 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -396.132397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.132397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.132397 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.494 local terms energy: -179.190186 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.250000 Total energy: -253.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.993906 (E_RNA) where: Base-Base interactions energy: -93.812 where: short stacking energy: -86.744 Base-Backbone interact. energy: 1.726 local terms energy: -161.908305 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: 4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -291.361824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.361824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.361824 (E_RNA) where: Base-Base interactions energy: -126.812 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.536 local terms energy: -164.013887 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.350000 Total energy: -223.225991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225991 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -61.937 Base-Backbone interact. energy: 3.197 local terms energy: -155.679757 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -867.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.078835 (E_RNA) where: Base-Base interactions energy: -593.993 where: short stacking energy: -253.288 Base-Backbone interact. energy: 4.026 local terms energy: -277.111908 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 0.950000 Total energy: -802.500546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.500546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.500546 (E_RNA) where: Base-Base interactions energy: -545.200 where: short stacking energy: -225.309 Base-Backbone interact. energy: -1.296 local terms energy: -256.005070 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.000000 Total energy: -710.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.970915 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.334 local terms energy: -260.611367 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.050000 Total energy: -684.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.821112 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -206.442 Base-Backbone interact. energy: -1.746 local terms energy: -249.851863 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.100000 Total energy: -550.282693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.282693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282693 (E_RNA) where: Base-Base interactions energy: -332.262 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.374 local terms energy: -217.658490 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -462.871115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.871115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871115 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.644 local terms energy: -204.256932 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.200000 Total energy: -389.536052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.536052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.536052 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -106.532 Base-Backbone interact. energy: 0.401 local terms energy: -189.424336 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.250000 Total energy: -260.702953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.702953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.702953 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.505 local terms energy: -181.929399 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.300000 Total energy: -284.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.796187 (E_RNA) where: Base-Base interactions energy: -110.971 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.896 local terms energy: -172.928798 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: 6.181 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.350000 Total energy: -218.767678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767678 (E_RNA) where: Base-Base interactions energy: -93.900 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.368 local terms energy: -124.499492 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -852.809358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.809358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809358 (E_RNA) where: Base-Base interactions energy: -576.809 where: short stacking energy: -252.253 Base-Backbone interact. energy: -0.283 local terms energy: -275.718014 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -814.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.854552 (E_RNA) where: Base-Base interactions energy: -558.864 where: short stacking energy: -230.069 Base-Backbone interact. energy: -0.820 local terms energy: -255.169800 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -701.873582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.873582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.873582 (E_RNA) where: Base-Base interactions energy: -454.188 where: short stacking energy: -208.859 Base-Backbone interact. energy: -0.108 local terms energy: -247.577966 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.050000 Total energy: -673.617870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.617870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.617870 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -209.157 Base-Backbone interact. energy: -1.336 local terms energy: -250.746905 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -525.373003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.373003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.373003 (E_RNA) where: Base-Base interactions energy: -312.626 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.700 local terms energy: -213.657704 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -492.620613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.620613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620613 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -157.247 Base-Backbone interact. energy: -1.024 local terms energy: -188.792278 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -412.845094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.845094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.845094 (E_RNA) where: Base-Base interactions energy: -231.968 where: short stacking energy: -135.516 Base-Backbone interact. energy: 0.570 local terms energy: -181.447721 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.250000 Total energy: -258.507558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.507558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.507558 (E_RNA) where: Base-Base interactions energy: -94.967 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.817 local terms energy: -162.723655 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.300000 Total energy: -242.662985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.662985 (E_RNA) where: Base-Base interactions energy: -95.192 where: short stacking energy: -85.549 Base-Backbone interact. energy: 1.529 local terms energy: -149.230958 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -232.770378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.770378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.770378 (E_RNA) where: Base-Base interactions energy: -70.647 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.618 local terms energy: -162.427595 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -839.605019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.605019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.605019 (E_RNA) where: Base-Base interactions energy: -567.505 where: short stacking energy: -218.685 Base-Backbone interact. energy: -1.828 local terms energy: -270.279629 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -849.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.205655 (E_RNA) where: Base-Base interactions energy: -570.132 where: short stacking energy: -248.510 Base-Backbone interact. energy: -0.073 local terms energy: -279.001043 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -738.753014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.753014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.753014 (E_RNA) where: Base-Base interactions energy: -493.613 where: short stacking energy: -238.856 Base-Backbone interact. energy: -0.505 local terms energy: -244.852070 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -637.762295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762295 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -185.102 Base-Backbone interact. energy: -0.987 local terms energy: -242.808416 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -529.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811938 (E_RNA) where: Base-Base interactions energy: -331.684 where: short stacking energy: -160.801 Base-Backbone interact. energy: 2.222 local terms energy: -200.350236 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -481.432980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.432980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432980 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.560 local terms energy: -226.441363 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -442.480623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.480623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.480623 (E_RNA) where: Base-Base interactions energy: -226.080 where: short stacking energy: -135.024 Base-Backbone interact. energy: -1.090 local terms energy: -215.310017 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -261.750172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750172 (E_RNA) where: Base-Base interactions energy: -100.585 where: short stacking energy: -87.056 Base-Backbone interact. energy: -0.709 local terms energy: -160.455810 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -282.506382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.506382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.506382 (E_RNA) where: Base-Base interactions energy: -111.963 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.604 local terms energy: -169.939500 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: 3.863 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.350000 Total energy: -239.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.349721 (E_RNA) where: Base-Base interactions energy: -86.533 where: short stacking energy: -81.783 Base-Backbone interact. energy: 0.630 local terms energy: -153.447438 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -845.809025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.809025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.809025 (E_RNA) where: Base-Base interactions energy: -591.827 where: short stacking energy: -228.283 Base-Backbone interact. energy: -1.251 local terms energy: -253.145696 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -833.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.006692 (E_RNA) where: Base-Base interactions energy: -553.478 where: short stacking energy: -255.094 Base-Backbone interact. energy: -0.619 local terms energy: -278.909749 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.000000 Total energy: -741.463102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.463102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.463102 (E_RNA) where: Base-Base interactions energy: -471.394 where: short stacking energy: -234.572 Base-Backbone interact. energy: -1.080 local terms energy: -269.582873 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -656.871793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.871793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.871793 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -202.348 Base-Backbone interact. energy: -0.857 local terms energy: -250.335184 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -569.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928517 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.355 local terms energy: -202.828223 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -454.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865589 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.484 local terms energy: -203.428855 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.200000 Total energy: -402.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.111855 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.919 local terms energy: -183.747031 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.250000 Total energy: -267.707015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.707015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.707015 (E_RNA) where: Base-Base interactions energy: -109.433 where: short stacking energy: -84.116 Base-Backbone interact. energy: 0.662 local terms energy: -158.935185 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: 3.645 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.300000 Total energy: -250.562986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.562986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.562986 (E_RNA) where: Base-Base interactions energy: -62.494 where: short stacking energy: -54.859 Base-Backbone interact. energy: 0.091 local terms energy: -188.159787 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: 10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -220.572313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.572313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.572313 (E_RNA) where: Base-Base interactions energy: -93.767 where: short stacking energy: -76.941 Base-Backbone interact. energy: 2.090 local terms energy: -128.895102 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: 6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -860.721636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.721636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.721636 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -227.183 Base-Backbone interact. energy: -2.552 local terms energy: -271.259959 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -803.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.645085 (E_RNA) where: Base-Base interactions energy: -545.850 where: short stacking energy: -239.494 Base-Backbone interact. energy: -1.021 local terms energy: -256.773224 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.000000 Total energy: -732.373132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.373132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.373132 (E_RNA) where: Base-Base interactions energy: -463.982 where: short stacking energy: -231.633 Base-Backbone interact. energy: 1.188 local terms energy: -269.721595 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -665.913213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.913213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.913213 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -211.001 Base-Backbone interact. energy: -0.199 local terms energy: -245.309246 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.100000 Total energy: -564.816653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816653 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -164.019 Base-Backbone interact. energy: -1.124 local terms energy: -221.812071 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.150000 Total energy: -467.895085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.895085 (E_RNA) where: Base-Base interactions energy: -262.640 where: short stacking energy: -149.174 Base-Backbone interact. energy: 0.116 local terms energy: -205.371358 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.200000 Total energy: -426.730172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.730172 (E_RNA) where: Base-Base interactions energy: -221.891 where: short stacking energy: -108.322 Base-Backbone interact. energy: 1.723 local terms energy: -206.655965 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -267.233917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.233917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.233917 (E_RNA) where: Base-Base interactions energy: -101.681 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.921 local terms energy: -164.632261 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -230.937280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.937280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.937280 (E_RNA) where: Base-Base interactions energy: -72.701 where: short stacking energy: -63.235 Base-Backbone interact. energy: 0.817 local terms energy: -159.053509 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: 12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -236.495140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.495140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.495140 (E_RNA) where: Base-Base interactions energy: -91.796 where: short stacking energy: -54.573 Base-Backbone interact. energy: 3.608 local terms energy: -148.506823 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: 6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -865.277434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.277434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.277434 (E_RNA) where: Base-Base interactions energy: -604.368 where: short stacking energy: -230.848 Base-Backbone interact. energy: -1.595 local terms energy: -259.313930 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 0.950000 Total energy: -802.417950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.417950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.417950 (E_RNA) where: Base-Base interactions energy: -532.065 where: short stacking energy: -254.737 Base-Backbone interact. energy: -0.377 local terms energy: -270.668610 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -736.796199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.796199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.796199 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -239.820 Base-Backbone interact. energy: -0.546 local terms energy: -284.311584 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -615.362131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.362131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362131 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.383 local terms energy: -223.726959 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.100000 Total energy: -563.312295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312295 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -163.845 Base-Backbone interact. energy: 0.648 local terms energy: -229.492215 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -482.911438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911438 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -143.427 Base-Backbone interact. energy: -1.665 local terms energy: -204.064191 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.200000 Total energy: -446.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.553171 (E_RNA) where: Base-Base interactions energy: -255.213 where: short stacking energy: -114.944 Base-Backbone interact. energy: 1.169 local terms energy: -192.509203 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.250000 Total energy: -262.184089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.184089 (E_RNA) where: Base-Base interactions energy: -96.402 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.625 local terms energy: -165.156663 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.300000 Total energy: -237.384749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.384749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.384749 (E_RNA) where: Base-Base interactions energy: -93.426 where: short stacking energy: -88.515 Base-Backbone interact. energy: 0.230 local terms energy: -144.188153 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -232.161364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161364 (E_RNA) where: Base-Base interactions energy: -65.473 where: short stacking energy: -57.827 Base-Backbone interact. energy: 1.698 local terms energy: -168.385812 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -881.140328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.140328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.140328 (E_RNA) where: Base-Base interactions energy: -608.583 where: short stacking energy: -233.576 Base-Backbone interact. energy: -1.599 local terms energy: -271.917895 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -803.952589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.952589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.952589 (E_RNA) where: Base-Base interactions energy: -529.302 where: short stacking energy: -243.619 Base-Backbone interact. energy: -0.485 local terms energy: -274.165420 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -719.118793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.118793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.118793 (E_RNA) where: Base-Base interactions energy: -454.283 where: short stacking energy: -216.813 Base-Backbone interact. energy: -0.493 local terms energy: -264.835897 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -638.956484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.956484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.956484 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -195.879 Base-Backbone interact. energy: -1.161 local terms energy: -227.441081 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.631851 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -186.261 Base-Backbone interact. energy: 2.921 local terms energy: -221.244600 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.150000 Total energy: -496.749731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749731 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.153 local terms energy: -206.722673 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.200000 Total energy: -466.368482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.368482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368482 (E_RNA) where: Base-Base interactions energy: -252.993 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.930 local terms energy: -212.445159 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.250000 Total energy: -262.028864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.028864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.028864 (E_RNA) where: Base-Base interactions energy: -105.782 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.043 local terms energy: -156.204451 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -255.523750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.523750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.523750 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.390 local terms energy: -160.370200 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -222.560297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.560297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560297 (E_RNA) where: Base-Base interactions energy: -87.633 where: short stacking energy: -80.256 Base-Backbone interact. energy: 0.947 local terms energy: -135.874405 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -864.951690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.951690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.951690 (E_RNA) where: Base-Base interactions energy: -602.353 where: short stacking energy: -239.020 Base-Backbone interact. energy: -1.850 local terms energy: -260.748588 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 0.950000 Total energy: -752.995709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.995709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.995709 (E_RNA) where: Base-Base interactions energy: -496.008 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.268 local terms energy: -256.772974 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -814.238357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.238357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.238357 (E_RNA) where: Base-Base interactions energy: -544.922 where: short stacking energy: -252.517 Base-Backbone interact. energy: 0.633 local terms energy: -269.948830 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.050000 Total energy: -617.835598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835598 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -201.953 Base-Backbone interact. energy: 0.031 local terms energy: -222.733772 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -569.437535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437535 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -189.701 Base-Backbone interact. energy: 2.698 local terms energy: -229.414853 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -517.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434388 (E_RNA) where: Base-Base interactions energy: -306.056 where: short stacking energy: -155.907 Base-Backbone interact. energy: 0.228 local terms energy: -211.606563 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -452.591374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.591374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.591374 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -149.658 Base-Backbone interact. energy: 1.485 local terms energy: -193.239718 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.250000 Total energy: -258.295294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.295294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.295294 (E_RNA) where: Base-Base interactions energy: -90.127 where: short stacking energy: -74.384 Base-Backbone interact. energy: 2.393 local terms energy: -170.561004 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: 5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -225.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.657601 (E_RNA) where: Base-Base interactions energy: -73.567 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.569 local terms energy: -151.521880 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: 9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -220.726099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726099 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -55.103 Base-Backbone interact. energy: 1.724 local terms energy: -154.494356 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: 9.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -878.189830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.189830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.189830 (E_RNA) where: Base-Base interactions energy: -609.441 where: short stacking energy: -234.615 Base-Backbone interact. energy: -1.898 local terms energy: -268.073312 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -788.113230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.113230 (E_RNA) where: Base-Base interactions energy: -527.597 where: short stacking energy: -242.663 Base-Backbone interact. energy: -0.208 local terms energy: -260.308750 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -794.157642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.157642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.157642 (E_RNA) where: Base-Base interactions energy: -541.433 where: short stacking energy: -248.199 Base-Backbone interact. energy: -0.707 local terms energy: -252.018128 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -636.282976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.282976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.282976 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -202.038 Base-Backbone interact. energy: 1.316 local terms energy: -236.047795 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -547.879690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879690 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.672 local terms energy: -215.641836 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -520.220689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.220689 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -143.917 Base-Backbone interact. energy: -1.186 local terms energy: -220.899882 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -429.329473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.329473 (E_RNA) where: Base-Base interactions energy: -246.364 where: short stacking energy: -128.727 Base-Backbone interact. energy: -1.658 local terms energy: -181.306952 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -284.616964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.616964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.616964 (E_RNA) where: Base-Base interactions energy: -93.810 where: short stacking energy: -83.524 Base-Backbone interact. energy: 1.187 local terms energy: -191.993939 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.300000 Total energy: -234.462713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.462713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.462713 (E_RNA) where: Base-Base interactions energy: -76.818 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.674 local terms energy: -156.970738 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.350000 Total energy: -232.177487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.177487 (E_RNA) where: Base-Base interactions energy: -98.052 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.717 local terms energy: -133.408139 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -873.755501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.755501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.755501 (E_RNA) where: Base-Base interactions energy: -611.731 where: short stacking energy: -226.152 Base-Backbone interact. energy: 1.721 local terms energy: -263.745349 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -794.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.533264 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -242.941 Base-Backbone interact. energy: -0.118 local terms energy: -269.806779 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -776.612758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.612758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.612758 (E_RNA) where: Base-Base interactions energy: -513.602 where: short stacking energy: -228.532 Base-Backbone interact. energy: -0.437 local terms energy: -262.573643 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.050000 Total energy: -662.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.831625 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -201.053 Base-Backbone interact. energy: -0.992 local terms energy: -248.420996 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -553.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729754 (E_RNA) where: Base-Base interactions energy: -324.788 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.181 local terms energy: -228.761524 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -477.755056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.755056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755056 (E_RNA) where: Base-Base interactions energy: -253.945 where: short stacking energy: -139.071 Base-Backbone interact. energy: 0.127 local terms energy: -225.534405 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -480.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576954 (E_RNA) where: Base-Base interactions energy: -291.274 where: short stacking energy: -160.587 Base-Backbone interact. energy: 1.485 local terms energy: -190.788829 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.250000 Total energy: -250.497720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.497720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.497720 (E_RNA) where: Base-Base interactions energy: -90.101 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.575 local terms energy: -159.821506 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: 6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -238.924182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.924182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.924182 (E_RNA) where: Base-Base interactions energy: -87.368 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.057 local terms energy: -151.507066 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: 7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -222.107864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.107864 (E_RNA) where: Base-Base interactions energy: -62.012 where: short stacking energy: -59.341 Base-Backbone interact. energy: 3.227 local terms energy: -165.107277 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -818.474189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.474189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.474189 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -221.955 Base-Backbone interact. energy: -1.763 local terms energy: -244.720121 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -808.133967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.133967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.133967 (E_RNA) where: Base-Base interactions energy: -542.561 where: short stacking energy: -243.386 Base-Backbone interact. energy: -0.746 local terms energy: -264.826942 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.000000 Total energy: -805.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.359123 (E_RNA) where: Base-Base interactions energy: -550.172 where: short stacking energy: -248.041 Base-Backbone interact. energy: 0.879 local terms energy: -256.065952 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -645.595438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.595438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.595438 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -194.166 Base-Backbone interact. energy: 0.292 local terms energy: -239.345248 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.582727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582727 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.074 local terms energy: -233.307894 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -489.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.205429 (E_RNA) where: Base-Base interactions energy: -278.138 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.193 local terms energy: -210.874656 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.200000 Total energy: -497.220310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220310 (E_RNA) where: Base-Base interactions energy: -276.907 where: short stacking energy: -146.690 Base-Backbone interact. energy: 0.935 local terms energy: -221.248733 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.250000 Total energy: -283.606280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.606280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.606280 (E_RNA) where: Base-Base interactions energy: -120.464 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.595 local terms energy: -162.547218 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.300000 Total energy: -235.066736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066736 (E_RNA) where: Base-Base interactions energy: -72.965 where: short stacking energy: -54.926 Base-Backbone interact. energy: 1.323 local terms energy: -163.424246 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: 4.133 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -236.057999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057999 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -72.474 Base-Backbone interact. energy: 0.584 local terms energy: -154.837951 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -859.590075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.590075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.590075 (E_RNA) where: Base-Base interactions energy: -577.361 where: short stacking energy: -227.089 Base-Backbone interact. energy: -1.868 local terms energy: -280.361784 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 0.950000 Total energy: -843.199395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.199395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.199395 (E_RNA) where: Base-Base interactions energy: -572.347 where: short stacking energy: -247.731 Base-Backbone interact. energy: -0.194 local terms energy: -270.658674 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.000000 Total energy: -792.635272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.635272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.635272 (E_RNA) where: Base-Base interactions energy: -525.660 where: short stacking energy: -233.698 Base-Backbone interact. energy: -0.414 local terms energy: -266.561112 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.050000 Total energy: -629.124072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.124072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.124072 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -169.358 Base-Backbone interact. energy: 0.455 local terms energy: -244.360146 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -528.401504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401504 (E_RNA) where: Base-Base interactions energy: -295.533 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.310 local terms energy: -232.558594 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -455.856785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856785 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -128.079 Base-Backbone interact. energy: 1.762 local terms energy: -196.612778 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -485.706982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.706982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706982 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -160.810 Base-Backbone interact. energy: 4.135 local terms energy: -188.876315 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.250000 Total energy: -269.202882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.202882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.202882 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.219 local terms energy: -166.324264 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -242.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.127406 (E_RNA) where: Base-Base interactions energy: -90.163 where: short stacking energy: -77.609 Base-Backbone interact. energy: -1.555 local terms energy: -150.408657 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.350000 Total energy: -223.695986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.695986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.695986 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.129 local terms energy: -136.940815 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -863.942981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.942981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.942981 (E_RNA) where: Base-Base interactions energy: -581.222 where: short stacking energy: -241.883 Base-Backbone interact. energy: -0.507 local terms energy: -282.213725 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 0.950000 Total energy: -828.619529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.619529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.619529 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -245.122 Base-Backbone interact. energy: -0.755 local terms energy: -267.285907 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -813.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.355250 (E_RNA) where: Base-Base interactions energy: -531.669 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.419 local terms energy: -281.267244 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -671.121696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.121696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.121696 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -214.548 Base-Backbone interact. energy: -0.463 local terms energy: -244.528844 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.100000 Total energy: -532.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.685802 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.817 local terms energy: -209.100749 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -441.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.964609 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -119.096 Base-Backbone interact. energy: 0.005 local terms energy: -205.245213 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -439.071522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071522 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -111.967 Base-Backbone interact. energy: 1.507 local terms energy: -190.282210 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -264.535343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.535343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.535343 (E_RNA) where: Base-Base interactions energy: -107.817 where: short stacking energy: -97.437 Base-Backbone interact. energy: 1.006 local terms energy: -157.724166 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.300000 Total energy: -237.067181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.067181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.067181 (E_RNA) where: Base-Base interactions energy: -90.339 where: short stacking energy: -61.655 Base-Backbone interact. energy: 0.195 local terms energy: -146.923205 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: 5.194 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.350000 Total energy: -210.903108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903108 (E_RNA) where: Base-Base interactions energy: -91.636 where: short stacking energy: -77.201 Base-Backbone interact. energy: 1.855 local terms energy: -122.145284 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: 8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -853.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.161375 (E_RNA) where: Base-Base interactions energy: -590.855 where: short stacking energy: -221.937 Base-Backbone interact. energy: -2.833 local terms energy: -259.660629 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -834.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.067198 (E_RNA) where: Base-Base interactions energy: -563.072 where: short stacking energy: -246.136 Base-Backbone interact. energy: -0.523 local terms energy: -270.548573 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -762.688966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.688966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.688966 (E_RNA) where: Base-Base interactions energy: -506.327 where: short stacking energy: -240.130 Base-Backbone interact. energy: 0.402 local terms energy: -257.836366 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -642.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.512686 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -190.341 Base-Backbone interact. energy: -0.473 local terms energy: -219.704978 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -527.893941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.893941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893941 (E_RNA) where: Base-Base interactions energy: -308.835 where: short stacking energy: -178.541 Base-Backbone interact. energy: 1.295 local terms energy: -220.604591 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -458.772612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772612 (E_RNA) where: Base-Base interactions energy: -261.564 where: short stacking energy: -137.545 Base-Backbone interact. energy: 2.604 local terms energy: -199.812888 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.200000 Total energy: -426.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.174977 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.348 local terms energy: -188.815524 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.250000 Total energy: -277.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.485623 (E_RNA) where: Base-Base interactions energy: -102.472 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.569 local terms energy: -174.444674 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: 3.966 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.300000 Total energy: -235.555374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.555374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.555374 (E_RNA) where: Base-Base interactions energy: -90.353 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.406 local terms energy: -144.796222 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -232.912121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.912121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912121 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -59.592 Base-Backbone interact. energy: 2.803 local terms energy: -165.943251 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: 10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -864.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.204486 (E_RNA) where: Base-Base interactions energy: -595.347 where: short stacking energy: -273.204 Base-Backbone interact. energy: 0.226 local terms energy: -269.083583 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -830.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.857099 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -230.635 Base-Backbone interact. energy: -1.237 local terms energy: -250.943740 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.000000 Total energy: -744.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.677988 (E_RNA) where: Base-Base interactions energy: -495.170 where: short stacking energy: -238.696 Base-Backbone interact. energy: -1.265 local terms energy: -248.242778 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -672.138811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.138811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.138811 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -214.132 Base-Backbone interact. energy: -0.944 local terms energy: -245.350855 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.100000 Total energy: -557.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867237 (E_RNA) where: Base-Base interactions energy: -338.102 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.207 local terms energy: -219.557887 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -486.214881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214881 (E_RNA) where: Base-Base interactions energy: -291.017 where: short stacking energy: -143.444 Base-Backbone interact. energy: 0.588 local terms energy: -201.550486 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -442.691092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691092 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.898 local terms energy: -199.624624 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.250000 Total energy: -267.811982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.811982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.811982 (E_RNA) where: Base-Base interactions energy: -102.917 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.709 local terms energy: -164.687568 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -254.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301141 (E_RNA) where: Base-Base interactions energy: -100.819 where: short stacking energy: -96.714 Base-Backbone interact. energy: 4.123 local terms energy: -157.987129 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -224.658584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.658584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658584 (E_RNA) where: Base-Base interactions energy: -84.978 where: short stacking energy: -71.019 Base-Backbone interact. energy: 1.190 local terms energy: -140.869855 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: 14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -856.384124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.384124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.384124 (E_RNA) where: Base-Base interactions energy: -588.086 where: short stacking energy: -245.320 Base-Backbone interact. energy: -0.273 local terms energy: -268.025137 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -838.781590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.781590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.781590 (E_RNA) where: Base-Base interactions energy: -572.170 where: short stacking energy: -222.349 Base-Backbone interact. energy: -0.239 local terms energy: -266.372341 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -737.316286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.316286 (E_RNA) where: Base-Base interactions energy: -478.709 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.396 local terms energy: -259.277938 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -646.031369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.031369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.031369 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -193.905 Base-Backbone interact. energy: -0.444 local terms energy: -234.761836 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -543.937562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937562 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -181.409 Base-Backbone interact. energy: -0.645 local terms energy: -223.825260 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -487.347404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.347404 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.661 local terms energy: -194.909249 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.200000 Total energy: -482.499534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.499534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499534 (E_RNA) where: Base-Base interactions energy: -277.225 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.409 local terms energy: -206.743303 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -271.803451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.803451 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -71.369 Base-Backbone interact. energy: -1.590 local terms energy: -160.455327 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -247.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363236 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -78.918 Base-Backbone interact. energy: 0.533 local terms energy: -151.581546 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.350000 Total energy: -224.697929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.697929 (E_RNA) where: Base-Base interactions energy: -73.575 where: short stacking energy: -64.377 Base-Backbone interact. energy: 0.476 local terms energy: -151.598169 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -886.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.734925 (E_RNA) where: Base-Base interactions energy: -589.192 where: short stacking energy: -267.835 Base-Backbone interact. energy: -0.377 local terms energy: -297.166670 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -78.348 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 0.950000 Total energy: -828.379132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.379132 (E_RNA) where: Base-Base interactions energy: -555.975 where: short stacking energy: -217.011 Base-Backbone interact. energy: -1.420 local terms energy: -270.984698 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -65.108 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -709.042245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.042245 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -196.309 Base-Backbone interact. energy: -2.860 local terms energy: -258.161454 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -640.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.507454 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -203.769 Base-Backbone interact. energy: -0.755 local terms energy: -236.361939 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -520.703611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703611 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.509 local terms energy: -217.707027 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -520.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029607 (E_RNA) where: Base-Base interactions energy: -326.087 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.950 local terms energy: -192.992485 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 1.200000 Total energy: -433.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643177 (E_RNA) where: Base-Base interactions energy: -267.034 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.616 local terms energy: -165.993815 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -275.600673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.600673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.600673 (E_RNA) where: Base-Base interactions energy: -116.858 where: short stacking energy: -83.196 Base-Backbone interact. energy: 2.900 local terms energy: -161.642881 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -247.016633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.016633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.016633 (E_RNA) where: Base-Base interactions energy: -74.551 where: short stacking energy: -67.507 Base-Backbone interact. energy: -1.202 local terms energy: -171.263355 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -209.318161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318161 (E_RNA) where: Base-Base interactions energy: -67.131 where: short stacking energy: -66.815 Base-Backbone interact. energy: 0.525 local terms energy: -142.712503 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: 11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -894.694694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.694694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.694694 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -282.077 Base-Backbone interact. energy: -0.114 local terms energy: -289.218133 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 0.950000 Total energy: -835.714699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.714699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.714699 (E_RNA) where: Base-Base interactions energy: -553.633 where: short stacking energy: -228.197 Base-Backbone interact. energy: -0.359 local terms energy: -281.722668 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.000000 Total energy: -757.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.611526 (E_RNA) where: Base-Base interactions energy: -492.092 where: short stacking energy: -206.061 Base-Backbone interact. energy: 0.092 local terms energy: -265.611821 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -660.796246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.796246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.796246 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -177.183 Base-Backbone interact. energy: -1.831 local terms energy: -246.772551 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -538.816902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.816902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816902 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -160.703 Base-Backbone interact. energy: 0.225 local terms energy: -241.300728 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -430.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544965 (E_RNA) where: Base-Base interactions energy: -225.492 where: short stacking energy: -120.578 Base-Backbone interact. energy: 0.425 local terms energy: -206.162063 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -490.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127402 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -160.076 Base-Backbone interact. energy: -1.650 local terms energy: -179.739378 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -244.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699779 (E_RNA) where: Base-Base interactions energy: -85.254 where: short stacking energy: -77.104 Base-Backbone interact. energy: 0.914 local terms energy: -160.360396 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: 4.437 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.300000 Total energy: -260.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.954294 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -89.057 Base-Backbone interact. energy: 0.267 local terms energy: -163.337883 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.350000 Total energy: -209.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.846694 (E_RNA) where: Base-Base interactions energy: -58.516 where: short stacking energy: -43.125 Base-Backbone interact. energy: -1.074 local terms energy: -150.256121 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: 14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -860.100596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.100596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.100596 (E_RNA) where: Base-Base interactions energy: -569.862 where: short stacking energy: -247.666 Base-Backbone interact. energy: -0.705 local terms energy: -289.666569 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -810.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.686655 (E_RNA) where: Base-Base interactions energy: -542.616 where: short stacking energy: -222.553 Base-Backbone interact. energy: -1.452 local terms energy: -266.618559 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.000000 Total energy: -732.186900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.186900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.186900 (E_RNA) where: Base-Base interactions energy: -475.891 where: short stacking energy: -226.451 Base-Backbone interact. energy: -2.499 local terms energy: -253.796324 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -667.899709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.899709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.899709 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -186.183 Base-Backbone interact. energy: -0.741 local terms energy: -251.757213 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -570.073506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073506 (E_RNA) where: Base-Base interactions energy: -344.206 where: short stacking energy: -198.041 Base-Backbone interact. energy: -0.928 local terms energy: -225.020890 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -456.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552868 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -162.866 Base-Backbone interact. energy: 1.889 local terms energy: -192.573565 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -475.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112383 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.908 local terms energy: -186.361172 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -23.494 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -251.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.314902 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -61.653 Base-Backbone interact. energy: 0.434 local terms energy: -173.510483 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: 4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -235.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.239339 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.412 local terms energy: -150.896434 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: 5.520 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.350000 Total energy: -227.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.740609 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -54.595 Base-Backbone interact. energy: 2.694 local terms energy: -151.257488 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: 14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -864.996755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.996755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.996755 (E_RNA) where: Base-Base interactions energy: -576.896 where: short stacking energy: -256.436 Base-Backbone interact. energy: -0.398 local terms energy: -287.703295 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -818.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.711787 (E_RNA) where: Base-Base interactions energy: -546.245 where: short stacking energy: -225.409 Base-Backbone interact. energy: -0.505 local terms energy: -271.961345 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -742.191470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.191470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.191470 (E_RNA) where: Base-Base interactions energy: -482.249 where: short stacking energy: -206.631 Base-Backbone interact. energy: -0.995 local terms energy: -258.947125 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -646.829966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.829966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829966 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -213.498 Base-Backbone interact. energy: -0.072 local terms energy: -218.877880 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -528.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135090 (E_RNA) where: Base-Base interactions energy: -323.346 where: short stacking energy: -165.759 Base-Backbone interact. energy: 1.491 local terms energy: -206.280095 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.150000 Total energy: -514.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482928 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.492 local terms energy: -204.054070 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -406.663042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.663042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.663042 (E_RNA) where: Base-Base interactions energy: -234.259 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.193 local terms energy: -172.835131 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -261.001605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.001605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001605 (E_RNA) where: Base-Base interactions energy: -87.205 where: short stacking energy: -83.755 Base-Backbone interact. energy: 2.450 local terms energy: -176.246937 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -226.563417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.563417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.563417 (E_RNA) where: Base-Base interactions energy: -86.264 where: short stacking energy: -66.314 Base-Backbone interact. energy: 1.187 local terms energy: -145.172660 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: 10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -234.370172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.370172 (E_RNA) where: Base-Base interactions energy: -82.458 where: short stacking energy: -71.731 Base-Backbone interact. energy: -1.458 local terms energy: -150.453591 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -889.026578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.026578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.026578 (E_RNA) where: Base-Base interactions energy: -590.268 where: short stacking energy: -254.130 Base-Backbone interact. energy: -0.545 local terms energy: -298.213693 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -794.867361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.867361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.867361 (E_RNA) where: Base-Base interactions energy: -522.834 where: short stacking energy: -210.566 Base-Backbone interact. energy: -0.234 local terms energy: -273.739978 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -753.914997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.914997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.914997 (E_RNA) where: Base-Base interactions energy: -491.053 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.701 local terms energy: -262.161630 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.050000 Total energy: -628.452604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.452604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.452604 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -198.114 Base-Backbone interact. energy: -1.241 local terms energy: -239.700583 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -571.003924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003924 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.411 local terms energy: -217.899755 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.150000 Total energy: -526.098298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.098298 (E_RNA) where: Base-Base interactions energy: -301.704 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.490 local terms energy: -226.194997 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -370.277778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.277778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277778 (E_RNA) where: Base-Base interactions energy: -184.461 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.545 local terms energy: -185.272039 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -249.218037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.218037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.218037 (E_RNA) where: Base-Base interactions energy: -99.495 where: short stacking energy: -76.418 Base-Backbone interact. energy: -0.697 local terms energy: -149.025626 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -218.504674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.504674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.504674 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.053 local terms energy: -149.200845 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: 12.134 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.350000 Total energy: -238.115531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.115531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.115531 (E_RNA) where: Base-Base interactions energy: -88.848 where: short stacking energy: -67.429 Base-Backbone interact. energy: 3.378 local terms energy: -152.645939 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -851.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.178050 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -249.036 Base-Backbone interact. energy: -0.666 local terms energy: -263.239182 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -851.430857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.430857 (E_RNA) where: Base-Base interactions energy: -590.873 where: short stacking energy: -229.896 Base-Backbone interact. energy: -1.122 local terms energy: -259.436083 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -734.747401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.747401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.747401 (E_RNA) where: Base-Base interactions energy: -472.068 where: short stacking energy: -212.969 Base-Backbone interact. energy: 1.112 local terms energy: -263.791432 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -62.608 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -587.293305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293305 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -177.569 Base-Backbone interact. energy: -0.554 local terms energy: -234.577644 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.100000 Total energy: -603.056722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056722 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -184.734 Base-Backbone interact. energy: -0.908 local terms energy: -222.807628 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -497.925311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.925311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925311 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.471 local terms energy: -205.765223 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -384.814724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.814724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814724 (E_RNA) where: Base-Base interactions energy: -198.701 where: short stacking energy: -117.240 Base-Backbone interact. energy: 0.584 local terms energy: -186.696979 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -242.721901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.721901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.721901 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -63.790 Base-Backbone interact. energy: -1.319 local terms energy: -166.536398 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: 0.099 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -244.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.685001 (E_RNA) where: Base-Base interactions energy: -90.733 where: short stacking energy: -90.127 Base-Backbone interact. energy: -1.443 local terms energy: -152.508358 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.350000 Total energy: -252.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.485183 (E_RNA) where: Base-Base interactions energy: -87.870 where: short stacking energy: -61.914 Base-Backbone interact. energy: 1.484 local terms energy: -166.098986 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: 5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -865.657970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.657970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.657970 (E_RNA) where: Base-Base interactions energy: -581.917 where: short stacking energy: -248.663 Base-Backbone interact. energy: -0.239 local terms energy: -283.502387 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 0.950000 Total energy: -851.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.634384 (E_RNA) where: Base-Base interactions energy: -578.284 where: short stacking energy: -232.216 Base-Backbone interact. energy: -0.272 local terms energy: -273.078205 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.000000 Total energy: -779.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.300285 (E_RNA) where: Base-Base interactions energy: -505.073 where: short stacking energy: -239.859 Base-Backbone interact. energy: 1.471 local terms energy: -275.698326 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -620.414778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.414778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.414778 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -196.601 Base-Backbone interact. energy: -0.886 local terms energy: -236.525118 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -569.184497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184497 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.275 local terms energy: -214.736236 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -507.816054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816054 (E_RNA) where: Base-Base interactions energy: -288.724 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.359 local terms energy: -219.199541 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -391.350022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350022 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -131.566 Base-Backbone interact. energy: 0.573 local terms energy: -181.168270 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.250000 Total energy: -243.669666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669666 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -61.361 Base-Backbone interact. energy: 1.481 local terms energy: -165.363307 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: 1.687 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -285.432961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.432961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.432961 (E_RNA) where: Base-Base interactions energy: -118.190 where: short stacking energy: -84.377 Base-Backbone interact. energy: 4.009 local terms energy: -171.343063 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -217.051183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.051183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051183 (E_RNA) where: Base-Base interactions energy: -72.048 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.237 local terms energy: -144.878774 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -881.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.463017 (E_RNA) where: Base-Base interactions energy: -595.062 where: short stacking energy: -260.194 Base-Backbone interact. energy: -0.973 local terms energy: -285.427236 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 0.950000 Total energy: -771.035897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.035897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.035897 (E_RNA) where: Base-Base interactions energy: -513.794 where: short stacking energy: -226.608 Base-Backbone interact. energy: -2.299 local terms energy: -254.942750 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -801.777255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.777255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.777255 (E_RNA) where: Base-Base interactions energy: -540.657 where: short stacking energy: -211.124 Base-Backbone interact. energy: -3.993 local terms energy: -257.127111 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -600.569918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569918 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -180.023 Base-Backbone interact. energy: 0.396 local terms energy: -231.947979 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -550.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643771 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.685 local terms energy: -228.217416 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -503.586583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586583 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.242 local terms energy: -211.889568 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -356.882451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.882451 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.403 local terms energy: -179.589992 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.250000 Total energy: -244.862400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.862400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.862400 (E_RNA) where: Base-Base interactions energy: -102.692 where: short stacking energy: -68.025 Base-Backbone interact. energy: -0.801 local terms energy: -141.369631 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: 6.005 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.300000 Total energy: -230.900651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.900651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.900651 (E_RNA) where: Base-Base interactions energy: -83.091 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.788 local terms energy: -147.146253 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: 9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -222.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.687460 (E_RNA) where: Base-Base interactions energy: -65.573 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.109 local terms energy: -157.562920 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -865.257441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.257441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.257441 (E_RNA) where: Base-Base interactions energy: -576.755 where: short stacking energy: -254.321 Base-Backbone interact. energy: 2.888 local terms energy: -291.390678 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 0.950000 Total energy: -757.036410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.036410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.036410 (E_RNA) where: Base-Base interactions energy: -487.552 where: short stacking energy: -229.866 Base-Backbone interact. energy: -2.281 local terms energy: -267.203181 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -774.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.062900 (E_RNA) where: Base-Base interactions energy: -525.646 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.450 local terms energy: -247.966262 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.050000 Total energy: -628.133502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.133502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.133502 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -200.391 Base-Backbone interact. energy: 0.376 local terms energy: -232.893181 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -45.184 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -543.754186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754186 (E_RNA) where: Base-Base interactions energy: -330.282 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.709 local terms energy: -212.764010 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.150000 Total energy: -528.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946539 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.876 local terms energy: -216.984052 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.200000 Total energy: -340.888138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.888138 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.120 local terms energy: -169.997396 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.250000 Total energy: -290.472834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.472834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472834 (E_RNA) where: Base-Base interactions energy: -105.572 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.740 local terms energy: -184.161723 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.300000 Total energy: -251.384864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.384864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.384864 (E_RNA) where: Base-Base interactions energy: -99.420 where: short stacking energy: -84.494 Base-Backbone interact. energy: 4.086 local terms energy: -156.051144 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -219.691256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.691256 (E_RNA) where: Base-Base interactions energy: -70.412 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.609 local terms energy: -148.669770 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -866.197018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.197018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.197018 (E_RNA) where: Base-Base interactions energy: -589.440 where: short stacking energy: -257.471 Base-Backbone interact. energy: -0.401 local terms energy: -276.355978 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 0.950000 Total energy: -797.583734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.583734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.583734 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -212.292 Base-Backbone interact. energy: -2.954 local terms energy: -259.440361 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.000000 Total energy: -743.842304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.842304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.842304 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -205.328 Base-Backbone interact. energy: -0.646 local terms energy: -264.221775 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -608.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311347 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -181.763 Base-Backbone interact. energy: -2.109 local terms energy: -225.688135 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -519.176580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176580 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.358 local terms energy: -201.357129 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -492.966721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966721 (E_RNA) where: Base-Base interactions energy: -293.903 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.844 local terms energy: -198.219811 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.200000 Total energy: -331.056197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056197 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -101.252 Base-Backbone interact. energy: 1.268 local terms energy: -185.200343 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -277.819988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.819988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.819988 (E_RNA) where: Base-Base interactions energy: -98.105 where: short stacking energy: -93.455 Base-Backbone interact. energy: 0.067 local terms energy: -182.000295 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -275.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423455 (E_RNA) where: Base-Base interactions energy: -109.047 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.547 local terms energy: -165.830380 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.350000 Total energy: -240.069514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069514 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.437 local terms energy: -153.505982 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -868.089588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.089588 (E_RNA) where: Base-Base interactions energy: -601.025 where: short stacking energy: -234.948 Base-Backbone interact. energy: -1.498 local terms energy: -265.566243 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -856.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.036328 (E_RNA) where: Base-Base interactions energy: -580.827 where: short stacking energy: -255.900 Base-Backbone interact. energy: -0.946 local terms energy: -274.262756 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.000000 Total energy: -765.350290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.350290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.350290 (E_RNA) where: Base-Base interactions energy: -503.656 where: short stacking energy: -232.828 Base-Backbone interact. energy: -0.963 local terms energy: -260.731821 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.050000 Total energy: -604.511728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511728 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -182.091 Base-Backbone interact. energy: -0.854 local terms energy: -218.295848 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.100000 Total energy: -528.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480815 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -167.835 Base-Backbone interact. energy: 0.130 local terms energy: -216.115864 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -507.510397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510397 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -163.545 Base-Backbone interact. energy: -1.005 local terms energy: -186.764743 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -340.175554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.175554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175554 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.531 local terms energy: -163.927025 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -264.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283606 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -89.642 Base-Backbone interact. energy: 2.387 local terms energy: -172.971820 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -250.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.156769 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -57.429 Base-Backbone interact. energy: -0.865 local terms energy: -156.345657 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -228.785545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.785545 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.523 local terms energy: -147.017886 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -870.485776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.485776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.485776 (E_RNA) where: Base-Base interactions energy: -587.677 where: short stacking energy: -230.553 Base-Backbone interact. energy: -1.578 local terms energy: -281.230196 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.950000 Total energy: -857.692081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.692081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.692081 (E_RNA) where: Base-Base interactions energy: -573.335 where: short stacking energy: -252.635 Base-Backbone interact. energy: 0.436 local terms energy: -284.793575 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.000000 Total energy: -754.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.688944 (E_RNA) where: Base-Base interactions energy: -498.781 where: short stacking energy: -234.906 Base-Backbone interact. energy: 0.624 local terms energy: -256.531367 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.050000 Total energy: -642.442912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.442912 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -198.282 Base-Backbone interact. energy: -1.156 local terms energy: -233.745800 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -569.778654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778654 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.994 local terms energy: -238.189304 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -497.372603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.372603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372603 (E_RNA) where: Base-Base interactions energy: -308.784 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.732 local terms energy: -188.577939 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -380.110600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110600 (E_RNA) where: Base-Base interactions energy: -202.577 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.208 local terms energy: -177.325304 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -241.029880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.029880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.029880 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -49.816 Base-Backbone interact. energy: 2.043 local terms energy: -167.225290 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.300000 Total energy: -252.928419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.928419 (E_RNA) where: Base-Base interactions energy: -87.036 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.559 local terms energy: -165.334254 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -219.892337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892337 (E_RNA) where: Base-Base interactions energy: -59.928 where: short stacking energy: -49.697 Base-Backbone interact. energy: -1.253 local terms energy: -158.860229 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: 12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -867.127509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.127509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.127509 (E_RNA) where: Base-Base interactions energy: -596.714 where: short stacking energy: -221.740 Base-Backbone interact. energy: -1.125 local terms energy: -270.767462 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -873.155664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.155664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.155664 (E_RNA) where: Base-Base interactions energy: -579.609 where: short stacking energy: -265.553 Base-Backbone interact. energy: -0.976 local terms energy: -292.570306 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -741.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.809913 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -236.860 Base-Backbone interact. energy: -0.655 local terms energy: -263.239490 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.050000 Total energy: -656.351511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.351511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.351511 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -201.047 Base-Backbone interact. energy: -0.466 local terms energy: -230.545551 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -525.202253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202253 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -152.152 Base-Backbone interact. energy: 0.167 local terms energy: -206.998023 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -486.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805269 (E_RNA) where: Base-Base interactions energy: -279.819 where: short stacking energy: -141.034 Base-Backbone interact. energy: -1.106 local terms energy: -205.879777 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.200000 Total energy: -322.669186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.669186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669186 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -96.557 Base-Backbone interact. energy: 0.711 local terms energy: -177.148403 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -250.769686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.769686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.769686 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.596 local terms energy: -153.257364 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: 5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -246.444507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.444507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.444507 (E_RNA) where: Base-Base interactions energy: -93.570 where: short stacking energy: -77.775 Base-Backbone interact. energy: 0.611 local terms energy: -154.130577 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -232.142282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.142282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.142282 (E_RNA) where: Base-Base interactions energy: -78.760 where: short stacking energy: -74.894 Base-Backbone interact. energy: 2.358 local terms energy: -156.062318 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: 13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -862.850143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.850143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.850143 (E_RNA) where: Base-Base interactions energy: -586.095 where: short stacking energy: -233.422 Base-Backbone interact. energy: -1.543 local terms energy: -275.211667 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 0.950000 Total energy: -854.452319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.452319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.452319 (E_RNA) where: Base-Base interactions energy: -561.497 where: short stacking energy: -230.621 Base-Backbone interact. energy: -2.083 local terms energy: -290.872344 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -722.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.814699 (E_RNA) where: Base-Base interactions energy: -461.423 where: short stacking energy: -212.298 Base-Backbone interact. energy: -0.821 local terms energy: -260.571574 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.050000 Total energy: -615.444393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.444393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.444393 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -170.347 Base-Backbone interact. energy: -1.352 local terms energy: -231.453831 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.100000 Total energy: -515.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859860 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.150 local terms energy: -222.595227 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.150000 Total energy: -523.432202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432202 (E_RNA) where: Base-Base interactions energy: -316.312 where: short stacking energy: -165.847 Base-Backbone interact. energy: 0.140 local terms energy: -207.410897 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -334.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.105834 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -101.941 Base-Backbone interact. energy: 1.086 local terms energy: -176.574111 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -292.865206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.865206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865206 (E_RNA) where: Base-Base interactions energy: -132.655 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.648 local terms energy: -161.524964 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -256.449317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.449317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.449317 (E_RNA) where: Base-Base interactions energy: -95.254 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.139 local terms energy: -161.055785 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.350000 Total energy: -215.185922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.185922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.185922 (E_RNA) where: Base-Base interactions energy: -62.375 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.069 local terms energy: -154.612223 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: 14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -867.630802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.630802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.630802 (E_RNA) where: Base-Base interactions energy: -582.795 where: short stacking energy: -256.434 Base-Backbone interact. energy: 0.026 local terms energy: -284.862048 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -883.231615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.231615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.231615 (E_RNA) where: Base-Base interactions energy: -603.802 where: short stacking energy: -238.866 Base-Backbone interact. energy: -0.952 local terms energy: -278.758254 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -755.964246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.964246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.964246 (E_RNA) where: Base-Base interactions energy: -500.408 where: short stacking energy: -243.301 Base-Backbone interact. energy: -0.328 local terms energy: -255.228850 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -619.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.405584 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -184.044 Base-Backbone interact. energy: -0.913 local terms energy: -208.014533 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -603.190168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190168 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.644 local terms energy: -215.910384 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -506.005709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.005709 (E_RNA) where: Base-Base interactions energy: -313.986 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.710 local terms energy: -191.309596 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -349.399666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.399666 (E_RNA) where: Base-Base interactions energy: -168.917 where: short stacking energy: -108.413 Base-Backbone interact. energy: 1.617 local terms energy: -182.099862 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -235.585379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585379 (E_RNA) where: Base-Base interactions energy: -74.604 where: short stacking energy: -73.982 Base-Backbone interact. energy: 0.399 local terms energy: -161.380313 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: 6.459 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 1.300000 Total energy: -252.102074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.102074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.102074 (E_RNA) where: Base-Base interactions energy: -86.226 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.742 local terms energy: -165.134174 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 1.350000 Total energy: -219.051221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.051221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.051221 (E_RNA) where: Base-Base interactions energy: -75.225 where: short stacking energy: -57.975 Base-Backbone interact. energy: 1.901 local terms energy: -145.727109 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: 17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -847.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.753456 (E_RNA) where: Base-Base interactions energy: -568.124 where: short stacking energy: -261.680 Base-Backbone interact. energy: 0.130 local terms energy: -279.759457 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -857.994986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.994986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.994986 (E_RNA) where: Base-Base interactions energy: -585.922 where: short stacking energy: -241.349 Base-Backbone interact. energy: -2.166 local terms energy: -269.907028 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.000000 Total energy: -764.450952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.450952 (E_RNA) where: Base-Base interactions energy: -493.997 where: short stacking energy: -223.323 Base-Backbone interact. energy: -3.194 local terms energy: -267.260054 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -640.958708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.958708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.958708 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -189.484 Base-Backbone interact. energy: -0.904 local terms energy: -229.822164 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -636.994928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.994928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.994928 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.660 local terms energy: -205.514362 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.150000 Total energy: -485.908435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908435 (E_RNA) where: Base-Base interactions energy: -295.582 where: short stacking energy: -145.031 Base-Backbone interact. energy: -2.098 local terms energy: -188.227834 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -363.847430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847430 (E_RNA) where: Base-Base interactions energy: -181.950 where: short stacking energy: -106.660 Base-Backbone interact. energy: 0.811 local terms energy: -182.708024 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.250000 Total energy: -242.928443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.928443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.928443 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -71.749 Base-Backbone interact. energy: 1.599 local terms energy: -157.324735 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: 5.865 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.300000 Total energy: -253.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.002756 (E_RNA) where: Base-Base interactions energy: -86.687 where: short stacking energy: -71.410 Base-Backbone interact. energy: -1.894 local terms energy: -164.422008 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.350000 Total energy: -219.898791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.898791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.898791 (E_RNA) where: Base-Base interactions energy: -75.070 where: short stacking energy: -72.040 Base-Backbone interact. energy: -1.395 local terms energy: -143.434182 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: 1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -857.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.814423 (E_RNA) where: Base-Base interactions energy: -571.676 where: short stacking energy: -261.523 Base-Backbone interact. energy: -0.334 local terms energy: -285.804137 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -853.627624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.627624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.627624 (E_RNA) where: Base-Base interactions energy: -600.474 where: short stacking energy: -226.104 Base-Backbone interact. energy: -1.590 local terms energy: -251.563793 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -738.489763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.489763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.489763 (E_RNA) where: Base-Base interactions energy: -471.418 where: short stacking energy: -202.464 Base-Backbone interact. energy: -0.383 local terms energy: -266.688403 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -638.741127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.741127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.741127 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -192.804 Base-Backbone interact. energy: -1.144 local terms energy: -238.792500 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -665.262075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.262075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.262075 (E_RNA) where: Base-Base interactions energy: -447.400 where: short stacking energy: -191.297 Base-Backbone interact. energy: -0.833 local terms energy: -217.029435 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -524.621080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621080 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -149.124 Base-Backbone interact. energy: 0.191 local terms energy: -219.470485 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.200000 Total energy: -336.960222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.960222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960222 (E_RNA) where: Base-Base interactions energy: -149.124 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.567 local terms energy: -187.269526 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.250000 Total energy: -252.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.084719 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -60.142 Base-Backbone interact. energy: 3.892 local terms energy: -168.756416 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: 11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -252.018769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.018769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.018769 (E_RNA) where: Base-Base interactions energy: -87.808 where: short stacking energy: -82.036 Base-Backbone interact. energy: -1.972 local terms energy: -162.238867 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.350000 Total energy: -221.088378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088378 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -76.848 Base-Backbone interact. energy: 0.126 local terms energy: -137.502710 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -828.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.598268 (E_RNA) where: Base-Base interactions energy: -553.019 where: short stacking energy: -240.183 Base-Backbone interact. energy: -0.853 local terms energy: -274.726803 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -829.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.885270 (E_RNA) where: Base-Base interactions energy: -567.117 where: short stacking energy: -233.422 Base-Backbone interact. energy: -1.448 local terms energy: -261.858991 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -729.867659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.867659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.867659 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -219.213 Base-Backbone interact. energy: 0.858 local terms energy: -247.365802 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.050000 Total energy: -716.310809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.310809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.310809 (E_RNA) where: Base-Base interactions energy: -478.035 where: short stacking energy: -209.050 Base-Backbone interact. energy: -0.421 local terms energy: -237.855567 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -602.438621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438621 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.264 local terms energy: -231.840026 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -528.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579467 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -158.684 Base-Backbone interact. energy: -2.091 local terms energy: -203.042503 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -28.138 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -343.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784325 (E_RNA) where: Base-Base interactions energy: -171.001 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.866 local terms energy: -171.916806 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.250000 Total energy: -269.186196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.186196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186196 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -100.500 Base-Backbone interact. energy: 2.004 local terms energy: -149.753188 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.300000 Total energy: -236.594746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594746 (E_RNA) where: Base-Base interactions energy: -79.564 where: short stacking energy: -76.519 Base-Backbone interact. energy: -0.958 local terms energy: -156.072160 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -234.488732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488732 (E_RNA) where: Base-Base interactions energy: -83.170 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.446 local terms energy: -150.872270 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -858.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.000453 (E_RNA) where: Base-Base interactions energy: -583.050 where: short stacking energy: -238.877 Base-Backbone interact. energy: -1.988 local terms energy: -272.961777 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 0.950000 Total energy: -800.855381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.855381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.855381 (E_RNA) where: Base-Base interactions energy: -525.792 where: short stacking energy: -240.573 Base-Backbone interact. energy: -0.330 local terms energy: -274.733661 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.000000 Total energy: -742.083763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.083763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.083763 (E_RNA) where: Base-Base interactions energy: -506.025 where: short stacking energy: -218.058 Base-Backbone interact. energy: -1.221 local terms energy: -234.837368 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.050000 Total energy: -705.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.351981 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -221.429 Base-Backbone interact. energy: 0.010 local terms energy: -228.916109 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.100000 Total energy: -546.219679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.219679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219679 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -148.709 Base-Backbone interact. energy: -1.973 local terms energy: -217.915618 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.150000 Total energy: -533.693212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.693212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693212 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -147.162 Base-Backbone interact. energy: 0.405 local terms energy: -205.978751 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -287.173550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173550 (E_RNA) where: Base-Base interactions energy: -96.753 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.862 local terms energy: -189.559098 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -320.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734095 (E_RNA) where: Base-Base interactions energy: -161.070 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.524 local terms energy: -159.140019 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -234.579239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579239 (E_RNA) where: Base-Base interactions energy: -71.661 where: short stacking energy: -63.974 Base-Backbone interact. energy: 1.503 local terms energy: -164.420814 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: 9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -217.370861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.370861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.370861 (E_RNA) where: Base-Base interactions energy: -71.679 where: short stacking energy: -62.063 Base-Backbone interact. energy: -1.749 local terms energy: -143.943016 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: 11.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -868.076207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.076207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.076207 (E_RNA) where: Base-Base interactions energy: -580.045 where: short stacking energy: -246.907 Base-Backbone interact. energy: -1.669 local terms energy: -286.362531 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -66.984 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 0.950000 Total energy: -803.834276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.834276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.834276 (E_RNA) where: Base-Base interactions energy: -530.188 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.242 local terms energy: -273.404092 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.000000 Total energy: -752.926668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.926668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.926668 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -211.372 Base-Backbone interact. energy: -2.986 local terms energy: -249.624396 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -755.474065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.474065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.474065 (E_RNA) where: Base-Base interactions energy: -497.340 where: short stacking energy: -240.566 Base-Backbone interact. energy: -0.698 local terms energy: -257.436583 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.100000 Total energy: -561.635684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635684 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.786 local terms energy: -235.631293 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -520.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391498 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -138.697 Base-Backbone interact. energy: -1.702 local terms energy: -205.965314 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -276.265143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.265143 (E_RNA) where: Base-Base interactions energy: -95.477 where: short stacking energy: -91.067 Base-Backbone interact. energy: 0.593 local terms energy: -181.381167 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -392.114009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.114009 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -115.713 Base-Backbone interact. energy: -1.394 local terms energy: -176.354633 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -232.779422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779422 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -72.183 Base-Backbone interact. energy: 1.289 local terms energy: -161.005690 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: 7.265 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.350000 Total energy: -215.651623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.651623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.651623 (E_RNA) where: Base-Base interactions energy: -75.179 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.077 local terms energy: -140.394909 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: 15.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -852.902686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.902686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.902686 (E_RNA) where: Base-Base interactions energy: -591.961 where: short stacking energy: -243.452 Base-Backbone interact. energy: 2.535 local terms energy: -263.476767 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 0.950000 Total energy: -818.877722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.877722 (E_RNA) where: Base-Base interactions energy: -550.503 where: short stacking energy: -241.430 Base-Backbone interact. energy: -0.571 local terms energy: -267.803771 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.000000 Total energy: -786.214396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.214396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.214396 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -240.476 Base-Backbone interact. energy: -0.401 local terms energy: -270.516538 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -719.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.001378 (E_RNA) where: Base-Base interactions energy: -480.850 where: short stacking energy: -196.805 Base-Backbone interact. energy: -1.024 local terms energy: -237.699060 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -548.862362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862362 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.726 local terms energy: -236.838959 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -459.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.827499 (E_RNA) where: Base-Base interactions energy: -255.475 where: short stacking energy: -127.915 Base-Backbone interact. energy: 0.260 local terms energy: -205.493577 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -423.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.846809 (E_RNA) where: Base-Base interactions energy: -229.412 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.656 local terms energy: -194.430450 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -273.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.157028 (E_RNA) where: Base-Base interactions energy: -106.599 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.521 local terms energy: -166.037445 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.300000 Total energy: -222.167588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.167588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.167588 (E_RNA) where: Base-Base interactions energy: -81.863 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.754 local terms energy: -139.550649 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: 12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -207.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.795500 (E_RNA) where: Base-Base interactions energy: -72.759 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.179 local terms energy: -134.857011 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: 3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -848.186869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.186869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.186869 (E_RNA) where: Base-Base interactions energy: -569.163 where: short stacking energy: -230.743 Base-Backbone interact. energy: -0.794 local terms energy: -278.229889 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 0.950000 Total energy: -822.958833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.958833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.958833 (E_RNA) where: Base-Base interactions energy: -553.652 where: short stacking energy: -250.624 Base-Backbone interact. energy: -1.208 local terms energy: -268.099380 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -765.780550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.780550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.780550 (E_RNA) where: Base-Base interactions energy: -508.560 where: short stacking energy: -227.807 Base-Backbone interact. energy: -1.597 local terms energy: -255.624111 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -717.897948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.897948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.897948 (E_RNA) where: Base-Base interactions energy: -485.888 where: short stacking energy: -213.524 Base-Backbone interact. energy: -1.739 local terms energy: -230.270688 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.100000 Total energy: -536.513939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513939 (E_RNA) where: Base-Base interactions energy: -338.154 where: short stacking energy: -185.036 Base-Backbone interact. energy: -0.126 local terms energy: -198.234685 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.150000 Total energy: -448.782984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782984 (E_RNA) where: Base-Base interactions energy: -238.856 where: short stacking energy: -99.139 Base-Backbone interact. energy: 1.290 local terms energy: -212.107275 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -437.823921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.823921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.823921 (E_RNA) where: Base-Base interactions energy: -249.968 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.879 local terms energy: -190.742865 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -271.702724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.702724 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -69.179 Base-Backbone interact. energy: 0.713 local terms energy: -166.241792 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -244.153581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.153581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.153581 (E_RNA) where: Base-Base interactions energy: -88.144 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.673 local terms energy: -155.336198 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: 6.969 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.350000 Total energy: -221.120749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.120749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.120749 (E_RNA) where: Base-Base interactions energy: -80.288 where: short stacking energy: -51.780 Base-Backbone interact. energy: 0.039 local terms energy: -140.872191 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -867.253305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.253305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.253305 (E_RNA) where: Base-Base interactions energy: -587.836 where: short stacking energy: -258.741 Base-Backbone interact. energy: -1.963 local terms energy: -278.283970 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -848.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.954300 (E_RNA) where: Base-Base interactions energy: -572.560 where: short stacking energy: -244.371 Base-Backbone interact. energy: 2.378 local terms energy: -278.771964 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -742.554429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.554429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.554429 (E_RNA) where: Base-Base interactions energy: -479.537 where: short stacking energy: -225.720 Base-Backbone interact. energy: -0.658 local terms energy: -262.359359 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -697.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.922307 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.512 local terms energy: -245.551230 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -570.720014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720014 (E_RNA) where: Base-Base interactions energy: -328.243 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.209 local terms energy: -242.556271 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -475.203260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.203260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.203260 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -145.845 Base-Backbone interact. energy: -1.093 local terms energy: -198.365538 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -442.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.232589 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -132.367 Base-Backbone interact. energy: 3.699 local terms energy: -190.869387 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -285.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.276640 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -79.586 Base-Backbone interact. energy: 0.159 local terms energy: -174.950224 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.300000 Total energy: -240.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.266860 (E_RNA) where: Base-Base interactions energy: -75.951 where: short stacking energy: -65.615 Base-Backbone interact. energy: 0.196 local terms energy: -164.511863 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: 3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -242.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.092570 (E_RNA) where: Base-Base interactions energy: -83.644 where: short stacking energy: -82.339 Base-Backbone interact. energy: 0.934 local terms energy: -160.305889 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -879.436226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.436226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.436226 (E_RNA) where: Base-Base interactions energy: -605.585 where: short stacking energy: -254.239 Base-Backbone interact. energy: -2.880 local terms energy: -270.971860 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 0.950000 Total energy: -828.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.690546 (E_RNA) where: Base-Base interactions energy: -549.382 where: short stacking energy: -229.885 Base-Backbone interact. energy: 3.195 local terms energy: -282.503734 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -747.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.167370 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -233.881 Base-Backbone interact. energy: -1.021 local terms energy: -250.349573 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -667.203275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.203275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203275 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -196.330 Base-Backbone interact. energy: -0.233 local terms energy: -249.593326 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -498.194478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.194478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194478 (E_RNA) where: Base-Base interactions energy: -280.589 where: short stacking energy: -155.877 Base-Backbone interact. energy: 0.933 local terms energy: -218.537690 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -465.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.784326 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -135.354 Base-Backbone interact. energy: 0.036 local terms energy: -199.422797 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -425.872473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872473 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.818 local terms energy: -185.306556 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.250000 Total energy: -264.210053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.210053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.210053 (E_RNA) where: Base-Base interactions energy: -106.091 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.219 local terms energy: -157.960730 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -225.890721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890721 (E_RNA) where: Base-Base interactions energy: -76.289 where: short stacking energy: -64.453 Base-Backbone interact. energy: 0.668 local terms energy: -150.269835 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.350000 Total energy: -254.177559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.177559 (E_RNA) where: Base-Base interactions energy: -97.040 where: short stacking energy: -81.990 Base-Backbone interact. energy: 0.639 local terms energy: -160.030550 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -877.930303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.930303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.930303 (E_RNA) where: Base-Base interactions energy: -594.553 where: short stacking energy: -249.096 Base-Backbone interact. energy: -1.070 local terms energy: -282.602814 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -809.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.461385 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -247.397 Base-Backbone interact. energy: -0.723 local terms energy: -264.585690 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.000000 Total energy: -750.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.835536 (E_RNA) where: Base-Base interactions energy: -489.815 where: short stacking energy: -228.954 Base-Backbone interact. energy: -0.767 local terms energy: -260.253471 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.050000 Total energy: -711.033004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033004 (E_RNA) where: Base-Base interactions energy: -446.172 where: short stacking energy: -229.859 Base-Backbone interact. energy: 1.123 local terms energy: -265.983524 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -524.509406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509406 (E_RNA) where: Base-Base interactions energy: -301.403 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.248 local terms energy: -222.858285 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.150000 Total energy: -472.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924952 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -123.987 Base-Backbone interact. energy: 0.282 local terms energy: -200.678428 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -430.614769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.614769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.614769 (E_RNA) where: Base-Base interactions energy: -245.697 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.278 local terms energy: -184.639319 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -246.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.009912 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -75.765 Base-Backbone interact. energy: 0.714 local terms energy: -162.534666 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.300000 Total energy: -254.419687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.419687 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -92.138 Base-Backbone interact. energy: 2.045 local terms energy: -160.583508 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -237.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.934804 (E_RNA) where: Base-Base interactions energy: -95.623 where: short stacking energy: -91.019 Base-Backbone interact. energy: 5.139 local terms energy: -147.450708 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -872.608316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.608316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.608316 (E_RNA) where: Base-Base interactions energy: -596.010 where: short stacking energy: -247.117 Base-Backbone interact. energy: -0.778 local terms energy: -275.820739 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 0.950000 Total energy: -816.431465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.431465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.431465 (E_RNA) where: Base-Base interactions energy: -551.675 where: short stacking energy: -239.082 Base-Backbone interact. energy: -0.186 local terms energy: -264.570273 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 1.000000 Total energy: -763.265592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.265592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.265592 (E_RNA) where: Base-Base interactions energy: -500.593 where: short stacking energy: -245.217 Base-Backbone interact. energy: -0.538 local terms energy: -262.134393 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 1.050000 Total energy: -679.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.966959 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -209.693 Base-Backbone interact. energy: -0.985 local terms energy: -249.063143 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -497.682461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682461 (E_RNA) where: Base-Base interactions energy: -287.295 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.414 local terms energy: -209.973719 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -467.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334923 (E_RNA) where: Base-Base interactions energy: -270.567 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.103 local terms energy: -196.664435 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -469.938175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.938175 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -119.271 Base-Backbone interact. energy: -1.175 local terms energy: -211.915482 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -257.246186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.246186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.246186 (E_RNA) where: Base-Base interactions energy: -87.911 where: short stacking energy: -70.549 Base-Backbone interact. energy: 0.539 local terms energy: -170.382552 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -246.511065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.511065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.511065 (E_RNA) where: Base-Base interactions energy: -88.699 where: short stacking energy: -55.751 Base-Backbone interact. energy: 1.268 local terms energy: -159.080276 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -216.488393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.488393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.488393 (E_RNA) where: Base-Base interactions energy: -80.160 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.985 local terms energy: -136.430482 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: 7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -836.893077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.893077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.893077 (E_RNA) where: Base-Base interactions energy: -577.485 where: short stacking energy: -247.353 Base-Backbone interact. energy: -0.727 local terms energy: -258.681295 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 0.950000 Total energy: -840.523705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.523705 (E_RNA) where: Base-Base interactions energy: -604.321 where: short stacking energy: -248.228 Base-Backbone interact. energy: 0.001 local terms energy: -236.204447 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -62.608 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -748.742700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.742700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.742700 (E_RNA) where: Base-Base interactions energy: -495.922 where: short stacking energy: -224.068 Base-Backbone interact. energy: -0.235 local terms energy: -252.585116 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -715.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.851862 (E_RNA) where: Base-Base interactions energy: -465.589 where: short stacking energy: -221.329 Base-Backbone interact. energy: -0.282 local terms energy: -249.981078 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -502.042783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042783 (E_RNA) where: Base-Base interactions energy: -281.615 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.767 local terms energy: -219.660592 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.150000 Total energy: -482.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617458 (E_RNA) where: Base-Base interactions energy: -291.708 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.913 local terms energy: -189.996440 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.200000 Total energy: -447.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935321 (E_RNA) where: Base-Base interactions energy: -261.290 where: short stacking energy: -127.921 Base-Backbone interact. energy: -1.527 local terms energy: -185.117659 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -269.834749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.834749 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -97.187 Base-Backbone interact. energy: 3.438 local terms energy: -172.521720 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -258.196162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.196162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.196162 (E_RNA) where: Base-Base interactions energy: -97.078 where: short stacking energy: -81.083 Base-Backbone interact. energy: -1.164 local terms energy: -159.954094 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.350000 Total energy: -225.387159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.387159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.387159 (E_RNA) where: Base-Base interactions energy: -76.930 where: short stacking energy: -68.205 Base-Backbone interact. energy: 0.487 local terms energy: -148.944222 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -856.044174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.044174 (E_RNA) where: Base-Base interactions energy: -565.660 where: short stacking energy: -255.268 Base-Backbone interact. energy: -0.263 local terms energy: -290.121280 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -847.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.717838 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -242.371 Base-Backbone interact. energy: -0.462 local terms energy: -268.376102 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.000000 Total energy: -758.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.222660 (E_RNA) where: Base-Base interactions energy: -504.152 where: short stacking energy: -230.676 Base-Backbone interact. energy: -0.244 local terms energy: -253.826751 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.050000 Total energy: -708.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.242425 (E_RNA) where: Base-Base interactions energy: -460.474 where: short stacking energy: -223.641 Base-Backbone interact. energy: -0.770 local terms energy: -246.998485 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -518.899742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.899742 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -159.217 Base-Backbone interact. energy: -1.891 local terms energy: -219.248074 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -510.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.544890 (E_RNA) where: Base-Base interactions energy: -287.184 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.239 local terms energy: -223.121813 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.200000 Total energy: -420.651855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.651855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.651855 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -123.885 Base-Backbone interact. energy: -1.242 local terms energy: -189.934743 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -260.886209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.886209 (E_RNA) where: Base-Base interactions energy: -79.132 where: short stacking energy: -74.345 Base-Backbone interact. energy: 5.311 local terms energy: -187.064965 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.300000 Total energy: -277.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.291362 (E_RNA) where: Base-Base interactions energy: -105.131 where: short stacking energy: -84.015 Base-Backbone interact. energy: 1.221 local terms energy: -173.382045 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -234.606357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.606357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.606357 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -72.648 Base-Backbone interact. energy: -1.773 local terms energy: -160.184753 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -867.448565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.448565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.448565 (E_RNA) where: Base-Base interactions energy: -591.305 where: short stacking energy: -252.346 Base-Backbone interact. energy: -1.204 local terms energy: -274.938890 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 0.950000 Total energy: -827.718576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.718576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.718576 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -235.282 Base-Backbone interact. energy: -1.664 local terms energy: -284.500837 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.000000 Total energy: -764.409422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.409422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.409422 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -256.588 Base-Backbone interact. energy: -0.405 local terms energy: -266.450877 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.050000 Total energy: -690.867506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.867506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.867506 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -209.835 Base-Backbone interact. energy: 1.484 local terms energy: -261.340582 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.100000 Total energy: -507.050090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.050090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.050090 (E_RNA) where: Base-Base interactions energy: -298.599 where: short stacking energy: -155.679 Base-Backbone interact. energy: 3.575 local terms energy: -213.266566 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -487.025942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.025942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.025942 (E_RNA) where: Base-Base interactions energy: -280.912 where: short stacking energy: -143.601 Base-Backbone interact. energy: -1.646 local terms energy: -204.467780 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.200000 Total energy: -457.883343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.883343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883343 (E_RNA) where: Base-Base interactions energy: -273.465 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.382 local terms energy: -184.036403 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -254.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.170159 (E_RNA) where: Base-Base interactions energy: -95.072 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.694 local terms energy: -160.433599 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: 7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -224.602762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.602762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.602762 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -65.693 Base-Backbone interact. energy: 1.844 local terms energy: -160.478314 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -249.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.585338 (E_RNA) where: Base-Base interactions energy: -92.932 where: short stacking energy: -91.283 Base-Backbone interact. energy: 0.417 local terms energy: -158.480814 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -867.480404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.480404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.480404 (E_RNA) where: Base-Base interactions energy: -578.618 where: short stacking energy: -249.204 Base-Backbone interact. energy: -0.633 local terms energy: -289.315399 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -826.350512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.350512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.350512 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -239.576 Base-Backbone interact. energy: 0.382 local terms energy: -274.758154 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -726.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.618447 (E_RNA) where: Base-Base interactions energy: -470.613 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.964 local terms energy: -255.040746 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.050000 Total energy: -710.780970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.780970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.780970 (E_RNA) where: Base-Base interactions energy: -480.200 where: short stacking energy: -233.678 Base-Backbone interact. energy: -1.994 local terms energy: -228.586650 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.100000 Total energy: -513.950508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950508 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -155.272 Base-Backbone interact. energy: 0.454 local terms energy: -206.438248 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.150000 Total energy: -484.727332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727332 (E_RNA) where: Base-Base interactions energy: -290.745 where: short stacking energy: -129.113 Base-Backbone interact. energy: -1.420 local terms energy: -192.561774 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.200000 Total energy: -434.689364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689364 (E_RNA) where: Base-Base interactions energy: -248.862 where: short stacking energy: -120.456 Base-Backbone interact. energy: 2.813 local terms energy: -188.703134 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -279.015391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015391 (E_RNA) where: Base-Base interactions energy: -100.557 where: short stacking energy: -85.096 Base-Backbone interact. energy: -1.547 local terms energy: -176.910459 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -241.650863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.650863 (E_RNA) where: Base-Base interactions energy: -81.601 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.346 local terms energy: -159.703468 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -236.252728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.252728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.252728 (E_RNA) where: Base-Base interactions energy: -73.553 where: short stacking energy: -65.354 Base-Backbone interact. energy: 0.217 local terms energy: -163.583714 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: 13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -846.220195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.220195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.220195 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -239.290 Base-Backbone interact. energy: 0.675 local terms energy: -282.036537 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -825.087597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.087597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.087597 (E_RNA) where: Base-Base interactions energy: -565.408 where: short stacking energy: -251.756 Base-Backbone interact. energy: -0.154 local terms energy: -259.525700 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -757.088878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.088878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.088878 (E_RNA) where: Base-Base interactions energy: -489.983 where: short stacking energy: -237.767 Base-Backbone interact. energy: -1.194 local terms energy: -265.912040 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -708.901886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.901886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.901886 (E_RNA) where: Base-Base interactions energy: -456.369 where: short stacking energy: -223.249 Base-Backbone interact. energy: -1.232 local terms energy: -251.300973 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -556.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431140 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -175.314 Base-Backbone interact. energy: -1.077 local terms energy: -228.101841 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -505.092768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092768 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -140.581 Base-Backbone interact. energy: -1.301 local terms energy: -198.263334 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -393.361429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.361429 (E_RNA) where: Base-Base interactions energy: -211.180 where: short stacking energy: -102.972 Base-Backbone interact. energy: -0.679 local terms energy: -181.502111 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (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: 488 Temperature: 1.250000 Total energy: -255.239542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.239542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.239542 (E_RNA) where: Base-Base interactions energy: -96.986 where: short stacking energy: -91.542 Base-Backbone interact. energy: -1.319 local terms energy: -156.934869 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -244.298945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.298945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.298945 (E_RNA) where: Base-Base interactions energy: -102.900 where: short stacking energy: -90.776 Base-Backbone interact. energy: 1.020 local terms energy: -142.418984 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -219.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095909 (E_RNA) where: Base-Base interactions energy: -65.687 where: short stacking energy: -56.273 Base-Backbone interact. energy: 1.323 local terms energy: -154.732124 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: 8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -873.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.451189 (E_RNA) where: Base-Base interactions energy: -587.218 where: short stacking energy: -254.327 Base-Backbone interact. energy: -0.211 local terms energy: -286.022145 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -67.290 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -819.249381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.249381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.249381 (E_RNA) where: Base-Base interactions energy: -562.379 where: short stacking energy: -251.618 Base-Backbone interact. energy: 0.471 local terms energy: -257.341524 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.000000 Total energy: -770.493749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.493749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.493749 (E_RNA) where: Base-Base interactions energy: -504.417 where: short stacking energy: -240.664 Base-Backbone interact. energy: -1.533 local terms energy: -264.543514 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -709.043849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.043849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.043849 (E_RNA) where: Base-Base interactions energy: -472.858 where: short stacking energy: -217.416 Base-Backbone interact. energy: -0.702 local terms energy: -235.483705 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.100000 Total energy: -535.843612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843612 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.561 local terms energy: -220.733458 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -493.870251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.870251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870251 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -141.201 Base-Backbone interact. energy: 0.731 local terms energy: -209.563614 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -404.772421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.772421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.772421 (E_RNA) where: Base-Base interactions energy: -218.060 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.557 local terms energy: -186.155098 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.250000 Total energy: -294.366516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.366516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.366516 (E_RNA) where: Base-Base interactions energy: -99.125 where: short stacking energy: -96.877 Base-Backbone interact. energy: 1.966 local terms energy: -197.207740 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -260.145477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.145477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.145477 (E_RNA) where: Base-Base interactions energy: -98.673 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.796 local terms energy: -160.676123 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.350000 Total energy: -231.371423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.371423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.371423 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -72.958 Base-Backbone interact. energy: 0.224 local terms energy: -158.636701 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -872.348537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.348537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.348537 (E_RNA) where: Base-Base interactions energy: -591.188 where: short stacking energy: -249.054 Base-Backbone interact. energy: -0.365 local terms energy: -280.795395 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -823.784096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.784096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.784096 (E_RNA) where: Base-Base interactions energy: -559.454 where: short stacking energy: -238.111 Base-Backbone interact. energy: -0.778 local terms energy: -263.551398 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 1.000000 Total energy: -747.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.338301 (E_RNA) where: Base-Base interactions energy: -470.455 where: short stacking energy: -218.098 Base-Backbone interact. energy: -1.155 local terms energy: -275.727788 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -697.447622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.447622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.447622 (E_RNA) where: Base-Base interactions energy: -455.611 where: short stacking energy: -205.731 Base-Backbone interact. energy: -0.466 local terms energy: -241.370585 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -534.117447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117447 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.182 local terms energy: -224.743549 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -476.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.994025 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -124.821 Base-Backbone interact. energy: 1.214 local terms energy: -185.093433 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -379.509371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.509371 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -92.052 Base-Backbone interact. energy: -1.577 local terms energy: -178.607531 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -255.370187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.370187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.370187 (E_RNA) where: Base-Base interactions energy: -81.295 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.454 local terms energy: -176.436202 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -253.345215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.345215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.345215 (E_RNA) where: Base-Base interactions energy: -103.274 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.719 local terms energy: -149.351598 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -224.600212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600212 (E_RNA) where: Base-Base interactions energy: -72.692 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.460 local terms energy: -151.448179 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -879.863718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.863718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.863718 (E_RNA) where: Base-Base interactions energy: -608.959 where: short stacking energy: -245.371 Base-Backbone interact. energy: -0.956 local terms energy: -269.947997 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 0.950000 Total energy: -826.299030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.299030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.299030 (E_RNA) where: Base-Base interactions energy: -555.592 where: short stacking energy: -234.059 Base-Backbone interact. energy: -0.235 local terms energy: -270.471475 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.000000 Total energy: -743.770614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.770614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.770614 (E_RNA) where: Base-Base interactions energy: -484.107 where: short stacking energy: -239.544 Base-Backbone interact. energy: -0.133 local terms energy: -259.530473 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -740.075607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.075607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.075607 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -229.352 Base-Backbone interact. energy: -1.408 local terms energy: -250.708298 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -512.184266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.184266 (E_RNA) where: Base-Base interactions energy: -311.807 where: short stacking energy: -153.613 Base-Backbone interact. energy: -1.106 local terms energy: -199.271741 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -433.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.522907 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.505 local terms energy: -204.996307 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.200000 Total energy: -406.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.384350 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.295 local terms energy: -182.746822 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -268.458889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.458889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.458889 (E_RNA) where: Base-Base interactions energy: -108.397 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.690 local terms energy: -160.137081 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: 12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -249.599751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.599751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.599751 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.256 local terms energy: -168.245742 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: 9.071 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.350000 Total energy: -225.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.672179 (E_RNA) where: Base-Base interactions energy: -77.948 where: short stacking energy: -72.497 Base-Backbone interact. energy: 2.050 local terms energy: -150.269727 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -871.948640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.948640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.948640 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -237.152 Base-Backbone interact. energy: -0.796 local terms energy: -292.272252 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -817.750636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.750636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.750636 (E_RNA) where: Base-Base interactions energy: -541.375 where: short stacking energy: -223.627 Base-Backbone interact. energy: -1.444 local terms energy: -274.930995 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.000000 Total energy: -764.627492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.627492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.627492 (E_RNA) where: Base-Base interactions energy: -500.552 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.046 local terms energy: -264.028809 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -708.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.040391 (E_RNA) where: Base-Base interactions energy: -459.927 where: short stacking energy: -209.061 Base-Backbone interact. energy: -1.316 local terms energy: -246.797234 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -516.790419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.790419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790419 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -144.673 Base-Backbone interact. energy: 2.492 local terms energy: -222.321504 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -467.874834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874834 (E_RNA) where: Base-Base interactions energy: -269.260 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.912 local terms energy: -197.703018 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.200000 Total energy: -384.674173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.674173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.674173 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -104.666 Base-Backbone interact. energy: 0.032 local terms energy: -192.298487 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.250000 Total energy: -252.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.290295 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.659 local terms energy: -177.526393 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -250.157007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.157007 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -68.739 Base-Backbone interact. energy: -1.816 local terms energy: -173.909039 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -219.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534197 (E_RNA) where: Base-Base interactions energy: -86.141 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.780 local terms energy: -133.557458 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -884.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.862537 (E_RNA) where: Base-Base interactions energy: -594.761 where: short stacking energy: -235.393 Base-Backbone interact. energy: -1.296 local terms energy: -288.805065 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -840.486131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.486131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.486131 (E_RNA) where: Base-Base interactions energy: -576.311 where: short stacking energy: -243.675 Base-Backbone interact. energy: 1.777 local terms energy: -265.951746 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -746.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.946236 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -236.255 Base-Backbone interact. energy: -0.769 local terms energy: -274.472886 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -701.467114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.467114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.467114 (E_RNA) where: Base-Base interactions energy: -475.458 where: short stacking energy: -187.491 Base-Backbone interact. energy: -1.747 local terms energy: -224.262109 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.100000 Total energy: -521.907474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.907474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907474 (E_RNA) where: Base-Base interactions energy: -323.020 where: short stacking energy: -165.297 Base-Backbone interact. energy: 0.994 local terms energy: -199.881409 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -469.164492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.164492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164492 (E_RNA) where: Base-Base interactions energy: -240.628 where: short stacking energy: -139.635 Base-Backbone interact. energy: -1.305 local terms energy: -227.232212 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -358.725915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725915 (E_RNA) where: Base-Base interactions energy: -173.231 where: short stacking energy: -96.719 Base-Backbone interact. energy: -1.124 local terms energy: -184.371365 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -249.970021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.970021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970021 (E_RNA) where: Base-Base interactions energy: -104.292 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.086 local terms energy: -145.591217 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: 12.248 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.300000 Total energy: -247.972749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.972749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.972749 (E_RNA) where: Base-Base interactions energy: -83.497 where: short stacking energy: -81.314 Base-Backbone interact. energy: 0.400 local terms energy: -164.875515 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.350000 Total energy: -221.840568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.840568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.840568 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -54.635 Base-Backbone interact. energy: -1.482 local terms energy: -152.339085 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: 11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -876.348619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.348619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.348619 (E_RNA) where: Base-Base interactions energy: -607.060 where: short stacking energy: -252.650 Base-Backbone interact. energy: -0.509 local terms energy: -268.779620 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -863.813179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.813179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.813179 (E_RNA) where: Base-Base interactions energy: -583.031 where: short stacking energy: -245.851 Base-Backbone interact. energy: -0.326 local terms energy: -280.456342 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.000000 Total energy: -754.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941566 (E_RNA) where: Base-Base interactions energy: -499.205 where: short stacking energy: -226.581 Base-Backbone interact. energy: -1.655 local terms energy: -254.082224 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -709.391910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.391910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.391910 (E_RNA) where: Base-Base interactions energy: -485.914 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.710 local terms energy: -223.036404 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -545.676064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676064 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.502 local terms energy: -232.844323 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -66.161 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.150000 Total energy: -477.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157032 (E_RNA) where: Base-Base interactions energy: -254.380 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.780 local terms energy: -221.997697 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.200000 Total energy: -373.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.693957 (E_RNA) where: Base-Base interactions energy: -182.484 where: short stacking energy: -115.596 Base-Backbone interact. energy: -1.715 local terms energy: -189.494777 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -270.874252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874252 (E_RNA) where: Base-Base interactions energy: -96.252 where: short stacking energy: -70.662 Base-Backbone interact. energy: -1.522 local terms energy: -175.828371 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -240.129592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.129592 (E_RNA) where: Base-Base interactions energy: -89.239 where: short stacking energy: -76.085 Base-Backbone interact. energy: 0.384 local terms energy: -151.274927 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -226.234511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.234511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.234511 (E_RNA) where: Base-Base interactions energy: -75.122 where: short stacking energy: -65.946 Base-Backbone interact. energy: -1.158 local terms energy: -149.954496 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: 12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -852.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.363451 (E_RNA) where: Base-Base interactions energy: -591.247 where: short stacking energy: -245.824 Base-Backbone interact. energy: -0.696 local terms energy: -260.421128 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 0.950000 Total energy: -841.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.105641 (E_RNA) where: Base-Base interactions energy: -572.945 where: short stacking energy: -241.420 Base-Backbone interact. energy: 2.588 local terms energy: -270.748007 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -772.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.476042 (E_RNA) where: Base-Base interactions energy: -515.444 where: short stacking energy: -225.544 Base-Backbone interact. energy: 0.038 local terms energy: -257.070667 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.050000 Total energy: -700.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.838614 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -190.858 Base-Backbone interact. energy: -1.112 local terms energy: -255.681616 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -509.397297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.397297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.397297 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -152.626 Base-Backbone interact. energy: -1.566 local terms energy: -212.826471 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -475.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440826 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.758 local terms energy: -205.818718 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -341.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590800 (E_RNA) where: Base-Base interactions energy: -177.482 where: short stacking energy: -118.200 Base-Backbone interact. energy: -1.081 local terms energy: -163.027664 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -10.461 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: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -265.365658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.365658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.365658 (E_RNA) where: Base-Base interactions energy: -94.609 where: short stacking energy: -83.569 Base-Backbone interact. energy: 0.054 local terms energy: -170.810686 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.300000 Total energy: -239.288130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.288130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.288130 (E_RNA) where: Base-Base interactions energy: -91.658 where: short stacking energy: -73.620 Base-Backbone interact. energy: 0.718 local terms energy: -148.347465 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -221.630767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.630767 (E_RNA) where: Base-Base interactions energy: -77.819 where: short stacking energy: -68.345 Base-Backbone interact. energy: -1.819 local terms energy: -141.992668 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -888.840313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.840313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.840313 (E_RNA) where: Base-Base interactions energy: -608.533 where: short stacking energy: -261.888 Base-Backbone interact. energy: -1.195 local terms energy: -279.112074 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -849.404648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.404648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.404648 (E_RNA) where: Base-Base interactions energy: -572.312 where: short stacking energy: -245.939 Base-Backbone interact. energy: -1.391 local terms energy: -275.702243 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -73.819 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.000000 Total energy: -748.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.422526 (E_RNA) where: Base-Base interactions energy: -482.049 where: short stacking energy: -245.367 Base-Backbone interact. energy: -0.117 local terms energy: -266.256901 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -731.307967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.307967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.307967 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -216.975 Base-Backbone interact. energy: -0.963 local terms energy: -252.079951 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -491.009936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009936 (E_RNA) where: Base-Base interactions energy: -288.648 where: short stacking energy: -125.646 Base-Backbone interact. energy: -1.722 local terms energy: -200.639500 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -479.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.179504 (E_RNA) where: Base-Base interactions energy: -281.115 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.306 local terms energy: -197.758692 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -35.530 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -345.841392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.841392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.841392 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -98.116 Base-Backbone interact. energy: 0.900 local terms energy: -168.259847 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -271.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.366125 (E_RNA) where: Base-Base interactions energy: -108.820 where: short stacking energy: -88.330 Base-Backbone interact. energy: 2.756 local terms energy: -165.734172 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -246.194610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.194610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.194610 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -79.004 Base-Backbone interact. energy: -1.547 local terms energy: -161.797539 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -226.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.378799 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.419 local terms energy: -149.388665 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -876.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.347286 (E_RNA) where: Base-Base interactions energy: -615.288 where: short stacking energy: -255.577 Base-Backbone interact. energy: -1.281 local terms energy: -259.947412 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -860.890000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.890000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.890000 (E_RNA) where: Base-Base interactions energy: -589.188 where: short stacking energy: -257.991 Base-Backbone interact. energy: 0.083 local terms energy: -271.785299 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.000000 Total energy: -765.104350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.104350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.104350 (E_RNA) where: Base-Base interactions energy: -499.209 where: short stacking energy: -248.951 Base-Backbone interact. energy: -1.012 local terms energy: -264.883688 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.050000 Total energy: -719.508256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.508256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.508256 (E_RNA) where: Base-Base interactions energy: -503.847 where: short stacking energy: -204.870 Base-Backbone interact. energy: -0.735 local terms energy: -214.926952 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.100000 Total energy: -536.279359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279359 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.889 local terms energy: -217.835210 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.150000 Total energy: -437.049418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.049418 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.283 local terms energy: -198.811684 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.200000 Total energy: -357.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.864625 (E_RNA) where: Base-Base interactions energy: -166.391 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.473 local terms energy: -190.999957 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -281.140977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140977 (E_RNA) where: Base-Base interactions energy: -128.242 where: short stacking energy: -103.778 Base-Backbone interact. energy: 1.017 local terms energy: -153.915978 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.300000 Total energy: -246.043986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043986 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -71.884 Base-Backbone interact. energy: -1.129 local terms energy: -169.941580 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: 9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -216.089776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.089776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.089776 (E_RNA) where: Base-Base interactions energy: -68.559 where: short stacking energy: -53.730 Base-Backbone interact. energy: 1.151 local terms energy: -148.903964 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: 10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -859.457698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.457698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.457698 (E_RNA) where: Base-Base interactions energy: -576.083 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.117 local terms energy: -282.258190 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -866.570619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.570619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.570619 (E_RNA) where: Base-Base interactions energy: -584.094 where: short stacking energy: -268.892 Base-Backbone interact. energy: -0.610 local terms energy: -281.866291 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -743.231245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.231245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.231245 (E_RNA) where: Base-Base interactions energy: -496.269 where: short stacking energy: -216.506 Base-Backbone interact. energy: -0.200 local terms energy: -246.762295 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -45.815 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -719.088001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.088001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.088001 (E_RNA) where: Base-Base interactions energy: -466.834 where: short stacking energy: -214.613 Base-Backbone interact. energy: 1.375 local terms energy: -253.629347 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -576.209738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209738 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.611 local terms energy: -237.436741 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -434.134060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.134060 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.315 local terms energy: -200.882871 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -364.732380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.732380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732380 (E_RNA) where: Base-Base interactions energy: -177.329 where: short stacking energy: -105.967 Base-Backbone interact. energy: 0.041 local terms energy: -187.443982 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -250.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.650389 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -64.984 Base-Backbone interact. energy: 0.848 local terms energy: -178.400777 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.300000 Total energy: -210.219248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219248 (E_RNA) where: Base-Base interactions energy: -78.689 where: short stacking energy: -69.793 Base-Backbone interact. energy: 0.523 local terms energy: -132.052495 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 10.262 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.350000 Total energy: -216.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.251367 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -63.882 Base-Backbone interact. energy: -0.210 local terms energy: -147.605240 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -873.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.687559 (E_RNA) where: Base-Base interactions energy: -593.676 where: short stacking energy: -260.750 Base-Backbone interact. energy: 0.980 local terms energy: -280.991137 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 0.950000 Total energy: -843.250150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.250150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.250150 (E_RNA) where: Base-Base interactions energy: -571.792 where: short stacking energy: -251.602 Base-Backbone interact. energy: -0.457 local terms energy: -271.000744 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -67.961 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: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -756.418206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.418206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.418206 (E_RNA) where: Base-Base interactions energy: -489.116 where: short stacking energy: -227.080 Base-Backbone interact. energy: -0.856 local terms energy: -266.445822 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -703.605345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.605345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.605345 (E_RNA) where: Base-Base interactions energy: -460.835 where: short stacking energy: -214.178 Base-Backbone interact. energy: -1.414 local terms energy: -241.356270 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.100000 Total energy: -569.621587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621587 (E_RNA) where: Base-Base interactions energy: -346.206 where: short stacking energy: -175.367 Base-Backbone interact. energy: 0.429 local terms energy: -223.843851 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.150000 Total energy: -413.484889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.484889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.484889 (E_RNA) where: Base-Base interactions energy: -227.269 where: short stacking energy: -149.061 Base-Backbone interact. energy: 0.458 local terms energy: -187.915363 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -433.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280403 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.224 local terms energy: -175.352051 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -274.173172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.173172 (E_RNA) where: Base-Base interactions energy: -118.647 where: short stacking energy: -99.121 Base-Backbone interact. energy: -2.119 local terms energy: -154.711390 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -243.882771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.882771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882771 (E_RNA) where: Base-Base interactions energy: -74.080 where: short stacking energy: -66.644 Base-Backbone interact. energy: 0.547 local terms energy: -170.349691 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -203.137297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.137297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.137297 (E_RNA) where: Base-Base interactions energy: -86.745 where: short stacking energy: -65.667 Base-Backbone interact. energy: 1.075 local terms energy: -120.785784 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: 11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -864.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.975782 (E_RNA) where: Base-Base interactions energy: -581.024 where: short stacking energy: -254.460 Base-Backbone interact. energy: 0.167 local terms energy: -284.118531 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 0.950000 Total energy: -848.098674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.098674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.098674 (E_RNA) where: Base-Base interactions energy: -564.162 where: short stacking energy: -244.067 Base-Backbone interact. energy: -1.711 local terms energy: -283.126715 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -754.749131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.749131 (E_RNA) where: Base-Base interactions energy: -504.565 where: short stacking energy: -229.453 Base-Backbone interact. energy: -0.611 local terms energy: -249.573454 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.050000 Total energy: -736.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.404389 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -235.311 Base-Backbone interact. energy: 0.270 local terms energy: -243.830903 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -526.443624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443624 (E_RNA) where: Base-Base interactions energy: -303.603 where: short stacking energy: -151.476 Base-Backbone interact. energy: 0.997 local terms energy: -223.837531 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -395.304133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.304133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.304133 (E_RNA) where: Base-Base interactions energy: -207.390 where: short stacking energy: -125.074 Base-Backbone interact. energy: 0.492 local terms energy: -188.406877 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.200000 Total energy: -449.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735097 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.198 local terms energy: -203.660279 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -260.380979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.380979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.380979 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -77.502 Base-Backbone interact. energy: 0.562 local terms energy: -153.808562 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: 12.729 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.300000 Total energy: -264.645584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.645584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.645584 (E_RNA) where: Base-Base interactions energy: -94.834 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.230 local terms energy: -169.580809 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -215.346734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346734 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -56.984 Base-Backbone interact. energy: 0.992 local terms energy: -152.227511 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: 14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -869.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.198880 (E_RNA) where: Base-Base interactions energy: -591.319 where: short stacking energy: -256.755 Base-Backbone interact. energy: -0.460 local terms energy: -277.419144 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 0.950000 Total energy: -822.936866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.936866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.936866 (E_RNA) where: Base-Base interactions energy: -563.996 where: short stacking energy: -229.617 Base-Backbone interact. energy: -0.359 local terms energy: -258.581240 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -754.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.104531 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -222.828 Base-Backbone interact. energy: -1.197 local terms energy: -267.256337 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.050000 Total energy: -742.214548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.214548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.214548 (E_RNA) where: Base-Base interactions energy: -494.987 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.983 local terms energy: -246.244663 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.100000 Total energy: -534.955557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955557 (E_RNA) where: Base-Base interactions energy: -317.039 where: short stacking energy: -160.494 Base-Backbone interact. energy: 2.172 local terms energy: -220.089104 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -455.711536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.711536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.711536 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -137.205 Base-Backbone interact. energy: 2.035 local terms energy: -195.582702 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -408.761870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.761870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.761870 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.227 local terms energy: -186.428501 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -19.565 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: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -283.216059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216059 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.574 local terms energy: -175.238574 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: 7.207 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.300000 Total energy: -243.947938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.947938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.947938 (E_RNA) where: Base-Base interactions energy: -75.419 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.823 local terms energy: -168.775992 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: 14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -202.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998005 (E_RNA) where: Base-Base interactions energy: -72.427 where: short stacking energy: -68.300 Base-Backbone interact. energy: 0.173 local terms energy: -130.744717 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: 13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 63005932 moves confirmed later: 73814530 all moves confirmed: 136820462 percent of confirmed moves: 17.102558 current total energy: -796.126291 recalc. total energy: -796.126291 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 53636916 moves confirmed later: 60641485 all moves confirmed: 114278401 percent of confirmed moves: 14.284800 current total energy: -714.025120 recalc. total energy: -714.025120 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 68712990 moves confirmed later: 81502570 all moves confirmed: 150215560 percent of confirmed moves: 18.776945 current total energy: -697.911047 recalc. total energy: -697.911047 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 73192932 moves confirmed later: 88060520 all moves confirmed: 161253452 percent of confirmed moves: 20.156682 current total energy: -683.884812 recalc. total energy: -683.884812 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 99092544 moves confirmed later: 124059629 all moves confirmed: 223152173 percent of confirmed moves: 27.894022 current total energy: -462.720364 recalc. total energy: -462.720364 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 93473304 moves confirmed later: 116269079 all moves confirmed: 209742383 percent of confirmed moves: 26.217798 current total energy: -349.445379 recalc. total energy: -349.445379 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 64520055 moves confirmed later: 75907715 all moves confirmed: 140427770 percent of confirmed moves: 17.553471 current total energy: -257.080552 recalc. total energy: -257.080552 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 80685481 moves confirmed later: 98056937 all moves confirmed: 178742418 percent of confirmed moves: 22.342802 current total energy: -225.270922 recalc. total energy: -225.270922 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 102781264 moves confirmed later: 129289020 all moves confirmed: 232070284 percent of confirmed moves: 29.008785 current total energy: -125.078183 recalc. total energy: -125.078183 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 103497028 moves confirmed later: 130238019 all moves confirmed: 233735047 percent of confirmed moves: 29.216881 current total energy: -152.225065 recalc. total energy: -152.225065 out arg RESULTS//1/MIFmRNA-3f2057c6_01 Time of doing 8000000 iterations: 8830.242 seconds